3D structure for 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (DB08139)

24971312
  -OEChem-10051721153D

26 27  0     0  0  0  0  0  0999 V2000
   -0.2143    3.7581   -0.1529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.8029   -0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.6443   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -1.9831    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    1.4509   -0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -0.3045    0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.2842   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.0091   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -1.3564   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.1619    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.0900   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    1.3330   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -0.8253    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    2.0286   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.0740    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -0.5386    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    0.5644   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.8033   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -2.2476   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.6703   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -0.9834   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -0.6691    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.9639    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    0.5330    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    1.9378   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.0571    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  3  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC1=CC(Cl)=NC2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3

> <INCHI_KEY>
HFTLYNKTSANXFA-UHFFFAOYSA-N

> <FORMULA>
C10H10ClN5

> <MOLECULAR_WEIGHT>
235.673

> <EXACT_MASS>
235.062473052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8384063885154652e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.432314333602235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-7-[(propan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.668742778

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2665136476736576

> <JCHEM_POLAR_SURFACE_AREA>
66.01

> <JCHEM_REFRACTIVITY>
73.9758

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (DB08139)

Structure for 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (DB08139)