3D structure for 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile (DB07965)

5288616
  -OEChem-10051721123D

55 58  0     0  0  0  0  0  0999 V2000
    4.6009    0.7750   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    0.9771   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -0.6601   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    1.2293    0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    2.3718    0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.0288   -0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -1.0260    0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -4.1855   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.2838   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.3521    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    1.2658   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935   -1.0111    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    0.6063   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901   -0.0331   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.5568    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.9232   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -0.8099    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871    0.6713   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.0145   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    0.9692    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.3180    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    1.0332    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    0.3029    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -0.8980   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.4536    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.6085    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.0250   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -0.5026   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    0.4111    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.1027    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.6594   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185    2.1309   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -1.3975    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   -1.8712   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0372   -0.1593   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493    1.3514   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6270   -0.5547   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9286    0.7515    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -1.3419   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.6568    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    1.9420   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    0.2341   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.1225    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902   -1.8296    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401    0.7477   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    1.4546   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.2848   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    2.0056   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    1.9791    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7231    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.0026    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.1822    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912   -0.8298   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -1.9092    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    3.3672    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  2 49  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  2  0  0  0  0
  7 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07965

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CCN2C=NC3=C(NC4CCCCC4)N=C(N=C23)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)

> <INCHI_KEY>
OGODDSLNRULSMM-UHFFFAOYSA-N

> <FORMULA>
C19H28N8

> <MOLECULAR_WEIGHT>
368.4792

> <EXACT_MASS>
368.243692936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8938580502239497

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32902654440303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1885280899999997

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.49849143292976

> <JCHEM_PKA_STRONGEST_BASIC>
7.925326825513487

> <JCHEM_POLAR_SURFACE_AREA>
85.9

> <JCHEM_REFRACTIVITY>
107.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 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 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile (DB07965)

Structure for 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile (DB07965)