3D structure for 4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine (DB01761)

447721
  -OEChem-04232016173D

66 70  0     1  0  0  0  0  0999 V2000
    2.0359   -5.8251   -0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -4.9798    1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -5.7942    0.2491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    1.2526   -1.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.9453    1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -0.5943   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    1.5739    1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.8634    1.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.3622    3.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.8275    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    1.9825   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -0.3255   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    2.3903   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404    0.1754   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    0.3684    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.3066    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.6396   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.0309    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.6376    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -1.5644   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -2.8147    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.2196   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    0.0243    2.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -3.7149   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.8848    1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -2.1197   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    3.5047    0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5632    0.4309    3.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -3.3674   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -5.0495    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    2.5943   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    4.8516    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    2.6461   -2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.7295   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.8068   -3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.8901   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.9288   -3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.1910    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    1.6811   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    2.8517   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -1.1006    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -0.8033   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4556    2.8293   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    3.1671   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2596    0.5199    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725   -0.6524   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666    0.8970   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    2.8354    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    2.4250    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.6472    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -3.0925    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.2520   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.7273    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.8515   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    3.7316    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.0060    4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -4.0550   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    3.0718    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    4.7290    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    5.4888    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    5.3834   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    3.3266   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.6894    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.8361   -4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    0.2089   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    0.2750   -3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 58  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  2  0  0  0  0
 22 52  1  0  0  0  0
 23 28  2  0  0  0  0
 23 53  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  2  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=NC(=CC=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC=CC(=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1

> <INCHI_KEY>
QICPQLFMWYQJGX-SFHVURJKSA-N

> <FORMULA>
C28H29F3N6

> <MOLECULAR_WEIGHT>
506.5653

> <EXACT_MASS>
506.240579573

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0093607152223278

> <JCHEM_AVERAGE_POLARIZABILITY>
53.39221058813394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.5381973890000005

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.105217760796767

> <JCHEM_PKA_STRONGEST_BASIC>
10.000590683557418

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
139.99689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <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 4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine (DB01761)

Structure for 4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine (DB01761)