3D structure for 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide (DB08361)

11493841
  -OEChem-10051721193D

49 51  0     1  0  0  0  0  0999 V2000
    3.4127    3.5336    0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.0708    0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.6607    2.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.6801    0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.8137   -0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    0.3075    0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    2.8091   -1.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.2686    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1468   -0.3404    1.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4788   -1.2564   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.1946    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.1156   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -1.2037   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5273    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    1.1659    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    3.2341   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.4468   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -1.0859    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.9721   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.8231   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -1.7458    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -3.2074   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -3.1301    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -3.8610    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.9891   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.5475    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -1.3274    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.2773   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.1521   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    0.8195   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.3464    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -1.9018   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.1576   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611   -1.0328   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.2173   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    1.6990   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564    0.6041    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    1.5959    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    4.2574   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.7738    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929   -1.3243   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.1893    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -3.6390    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -4.9388    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -5.0277   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.5640   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -3.9866   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.3464   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    3.1510   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08361

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)CCCC[C@@]1([H])NC1=NC(NC2=CC=CC(C)=C2)=C(C=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1

> <INCHI_KEY>
NZNTWOVDIXCHHS-LSDHHAIUSA-N

> <FORMULA>
C18H24N6O

> <MOLECULAR_WEIGHT>
340.4228

> <EXACT_MASS>
340.20115942

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010247114772464

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43128358838387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.517229722333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.209317919747622

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318299742423438

> <JCHEM_PKA_STRONGEST_BASIC>
9.912919499883186

> <JCHEM_POLAR_SURFACE_AREA>
118.95

> <JCHEM_REFRACTIVITY>
99.8146

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 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 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide (DB08361)

Structure for 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide (DB08361)