3D structure for N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (DB07584)

24798741
  -OEChem-10051721053D

35 38  0     0  0  0  0  0  0999 V2000
    0.1025    0.4394   -0.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.1109   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.8308    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.1160    0.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -1.5659    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -1.3719   -0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -2.6507   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.2401   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.3317   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    0.6705   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.6548   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0296    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -1.6436   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.7562    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.6265   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    1.4875    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -2.0988   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    3.4434   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    2.8739   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -2.7575    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    1.9863    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -4.0522    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -0.5055   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -2.2029   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    3.1105   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    1.0754    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -1.1711   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -3.0369   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    4.5225   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    3.5103    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9398    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -3.3754   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -3.9194    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -4.7308   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -4.5255    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C(N1)C1=CC=CC=C1NC1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)

> <INCHI_KEY>
OKGCSZUKOGMZAL-UHFFFAOYSA-N

> <FORMULA>
C15H13N7

> <MOLECULAR_WEIGHT>
291.3106

> <EXACT_MASS>
291.123243451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15422348880478465

> <JCHEM_AVERAGE_POLARIZABILITY>
30.255114063842775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.619256106

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.525510205691456

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.454670235526713

> <JCHEM_PKA_STRONGEST_BASIC>
5.267896257303748

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
95.2744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-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 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (DB07584)

Structure for N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (DB07584)