3D structure for Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine (DB02388)

447873
  -OEChem-10051719543D

69 73  0     0  0  0  0  0  0999 V2000
   -2.5046   -3.8626   -2.1800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -5.9995    0.2444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.8411    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    0.3378   -1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.0405    0.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.1372   -0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    1.0463    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    1.4074    2.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    0.6339   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    2.1847   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    0.0066   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    0.4775    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    3.2767   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.8432   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.0833   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    2.8579   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    0.4330   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126    1.5323   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.5447   -2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    0.9963    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.0557    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.2229    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -1.1621    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.5073    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    1.4817    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.1895   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -2.3212    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    0.3858    2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    4.6356    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.8573    3.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -2.5328   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.2451    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.6620   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -4.3741    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -4.5826    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    1.7061   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.5119   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.2163   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -1.0863   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -0.5802    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    1.0142    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    4.1984   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    3.5153   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    0.9264   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    0.0415   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    3.6370   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630    2.7746   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406    0.1954   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.4821   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567    1.2313   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    1.6625   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.0332   -3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    1.6112   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    2.0823   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    0.8115    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -0.6634   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    2.3271    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.3812    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    2.4030    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    3.0160   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    3.0193   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -0.0494    3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    4.8553    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    5.3121   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.8501    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    0.8043    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -1.8127   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -3.0975    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -5.0811    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 56  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 57  1  0  0  0  0
  6 15  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  2  0  0  0  0
 32 68  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02388

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQFRSHRWRKYNDE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CCCCC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)

> <INCHI_KEY>
UQFRSHRWRKYNDE-UHFFFAOYSA-N

> <FORMULA>
C27H34Cl2N6

> <MOLECULAR_WEIGHT>
513.505

> <EXACT_MASS>
512.222200532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0092559221310564

> <JCHEM_AVERAGE_POLARIZABILITY>
57.18759871018157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.4059909993333335

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.072496379016972

> <JCHEM_PKA_STRONGEST_BASIC>
9.998684763587764

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
144.88819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine (DB02388)

Structure for Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine (DB02388)