3D structure for 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (DB07845)

25113171
  -OEChem-10051721103D

55 58  0     0  0  0  0  0  0999 V2000
    5.1022    1.8693    0.3821 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    5.1341   -0.2912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -3.6477    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    2.7071    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    1.1497    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319    2.9882    0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -2.7684   -0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.3719    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -4.1563    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -1.2317   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -3.6157   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    2.6273   -1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.7085   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.2059   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.9168   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -1.9999    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -1.5158   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -2.3712   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.2486   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -0.9582    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -3.2797    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6070   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -2.5259   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -2.1268    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    2.8872    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.5958    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -3.4659    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    2.7851    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.6056    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    3.9842    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    2.8047    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    3.9940    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    2.8040   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -3.8724    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.2544   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    0.1720   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.8761   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    1.2548   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -0.2272   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -3.7585   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -1.3335    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.4793    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599    3.6429    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    2.2589    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689    3.3669   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -5.1573   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -3.9878    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    0.7120    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    2.8143    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    4.9281    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -4.9379    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -3.5955    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -3.3054    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    2.4819   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    2.6373   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  6 33  2  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 40  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
  9 46  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 33  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(NC2=NC3=C(C=CN3)C(NC3=CC=CC(F)=C3C(N)=O)=N2)C=CC(CS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

> <INCHI_KEY>
VGYXXQRDIVRILX-UHFFFAOYSA-N

> <FORMULA>
C22H21FN6O4S

> <MOLECULAR_WEIGHT>
484.503

> <EXACT_MASS>
484.132902085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0363531045509539

> <JCHEM_AVERAGE_POLARIZABILITY>
47.965042561397354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4071703473333326

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173671357196177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.558407470502114

> <JCHEM_PKA_STRONGEST_BASIC>
4.604788431493722

> <JCHEM_POLAR_SURFACE_AREA>
152.09

> <JCHEM_REFRACTIVITY>
125.75589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-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 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (DB07845)

Structure for 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (DB07845)