3D structure for 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE (DB08097)

9543517
  -OEChem-10051721143D

45 48  0     0  0  0  0  0  0999 V2000
   -5.0942   -2.3962   -0.6970 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.1779   -2.2759 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.6018    2.4387 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.6313   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -0.4257   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    1.4834   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.5890   -0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.4345   -0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    2.8653   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -1.8389   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.5656   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    0.1750   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -2.1635    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -2.3885   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.7412   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    2.9225   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -0.2482    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.6430   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -1.1788   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    1.0128    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886   -0.8424    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    1.3489    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.4049    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866    0.4214    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.3099   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.0939    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -1.5524   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -1.3365    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -2.0656    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.3860   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.7499    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -3.2476    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.7621    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.1492   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -3.4785   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -1.9826   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.5768   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.9030   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    1.7596    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835   -1.5649   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    2.3309    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0136    0.6827    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -2.1201   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -1.7360    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -3.0332    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(NC2=CC=CC=C2F)=NC2=CN=C(OC3=C(F)C=CC=C3F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)

> <INCHI_KEY>
OGWSGDLIXOEZJG-UHFFFAOYSA-N

> <FORMULA>
C20H16F3N5O

> <MOLECULAR_WEIGHT>
399.3691

> <EXACT_MASS>
399.130694774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.812106773035653e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1074012647657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.431869533333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75474581224343

> <JCHEM_PKA_STRONGEST_BASIC>
0.3137696905053806

> <JCHEM_POLAR_SURFACE_AREA>
64.86

> <JCHEM_REFRACTIVITY>
100.445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-03 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 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE (DB08097)

Structure for 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE (DB08097)