3D structure for N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (DB07164)

6918710
  -OEChem-10051720573D

31 34  0     0  0  0  0  0  0999 V2000
    3.3590    0.3338   -0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.4074   -0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -1.9019    0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.0394   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -1.2959   -0.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    0.9258   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.6513   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    2.7005    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    2.8735   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.7100   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.4268    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.1257   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.1043    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.6952    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -2.8761    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.9453   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.3767    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    2.3828    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    2.0749    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.6562   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    3.3458    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.4509    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    2.7400    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    3.6353   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    0.0829   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -3.5109    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -3.8381    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.9925   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.5483    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    3.3818    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    2.9252    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)

> <INCHI_KEY>
CAGHIASAHLPQMS-UHFFFAOYSA-N

> <FORMULA>
C13H12N6

> <MOLECULAR_WEIGHT>
252.2746

> <EXACT_MASS>
252.112344414

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001098263029802717

> <JCHEM_AVERAGE_POLARIZABILITY>
26.072557121915892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.4541768859999997

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.099023173066296

> <JCHEM_PKA_STRONGEST_BASIC>
3.0562424666385954

> <JCHEM_POLAR_SURFACE_AREA>
68.0

> <JCHEM_REFRACTIVITY>
83.68599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-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-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (DB07164)

Structure for N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (DB07164)