3D structure for N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (DB07382)

42627755
  -OEChem-10051721013D

41 45  0     0  0  0  0  0  0999 V2000
    2.5021    1.1432   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.1688   -0.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -2.2527   -0.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -1.9291    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -1.6569    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.0104    0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    3.8888   -0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -3.8313    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    1.5324   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    1.3928    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825    2.6367    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    0.6886   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.6781   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -0.9415   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -2.7799    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    1.9415    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -0.2523    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    2.5158   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -4.1495    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.5636    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -2.5138    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    0.2945   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    1.6811   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -4.6237    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    4.1507    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.7104   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    1.4660    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.7205    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665    2.7922    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.5448    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3792   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1011   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -2.9902   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.1834    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -4.8248    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -2.1597    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -0.3544   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    2.0963   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.9634    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -5.6861    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    5.1335    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07382

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CC1C1=NNC(NC2=CC=NC(NC3=CC4=C(NC=N4)C=C3)=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)

> <INCHI_KEY>
WJNBSTLIALIIEW-UHFFFAOYSA-N

> <FORMULA>
C17H16N8

> <MOLECULAR_WEIGHT>
332.3625

> <EXACT_MASS>
332.149792552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3250597073049077

> <JCHEM_AVERAGE_POLARIZABILITY>
35.9758689800707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-(1H-1,3-benzodiazol-5-yl)-N4-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.7937301340000005

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618998756085999

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.377362047925917

> <JCHEM_PKA_STRONGEST_BASIC>
6.680420249415107

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
93.79610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (DB07382)

Structure for N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (DB07382)