3D structure for N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine (DB08538)

44629554
  -OEChem-10051721223D

45 48  0     0  0  0  0  0  0999 V2000
    1.9858    2.3936    1.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.3951   -1.9326 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.7217    0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.2670    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.9705    0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -2.8787    0.3551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    0.1900   -1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.0612    0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    0.4109   -0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -1.9720    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645   -3.3313    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -0.4200    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -4.0943    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    0.2390    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.5961   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -3.8313    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.0075   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    1.3660   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -4.2915   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    0.8474   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.4025    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.3863   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    3.4597    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.4431   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.3470   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    1.1915    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    3.4799   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122    0.5615   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159   -5.0798    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -3.5832    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    1.6323   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -4.8554    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.1072    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    1.4674   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.7012    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -4.8257   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -4.8739   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -3.3301   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    4.2666    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    2.4587   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    0.0468   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    1.5930    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    4.3028   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4453    0.6760    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3752    0.0397   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7 25  2  0  0  0  0
  7 28  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 28  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C2N=C(C=C(NCC3=CN=C(N)N=C3)N2N=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

> <INCHI_KEY>
HQPVGVSQPQVZLD-UHFFFAOYSA-N

> <FORMULA>
C19H17F2N7

> <MOLECULAR_WEIGHT>
381.382

> <EXACT_MASS>
381.151349989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009094184218015018

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32134413204908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.142334197

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.580350549621446

> <JCHEM_PKA_STRONGEST_BASIC>
3.2634424132208584

> <JCHEM_POLAR_SURFACE_AREA>
94.02

> <JCHEM_REFRACTIVITY>
113.9832

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-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-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine (DB08538)

Structure for N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine (DB08538)