3D structure for N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE (DB07545)

9549303
  -OEChem-10051721043D

48 51  0     0  0  0  0  0  0999 V2000
   -3.3862   -0.6488   -2.5201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.6753   -1.5907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.6010   -3.2438 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    0.5814    2.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    2.5140    0.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.3888   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -2.7943    0.7683 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -0.6780    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -0.4640    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    1.4818    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.2574    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    1.4878    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    1.4695    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    2.7839    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.9551    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    3.8830   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    2.2238   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    4.1534   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    3.3247   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    0.0144    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.7340    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.9923    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -1.6639   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -1.7223   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -3.6875    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -2.6174   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -3.6291    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -2.5993    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.5823   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -1.7802    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.0363    3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.5952    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -0.0009    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.0564    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    1.4452    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    3.1683    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    1.1368    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    4.5370   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    5.0090   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    3.5464   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    1.8202   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -0.9769   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -3.5713    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -4.4815    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -2.5880   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -4.3712    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.6522    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -2.1713    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 20  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=CC(NC2=NC(NC3=CC(NC(=O)C4CC4)=CC=C3)=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)

> <INCHI_KEY>
RDTDWGQDFJPTPD-UHFFFAOYSA-N

> <FORMULA>
C21H18F3N5O

> <MOLECULAR_WEIGHT>
413.3957

> <EXACT_MASS>
413.146344838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030707857395060687

> <JCHEM_AVERAGE_POLARIZABILITY>
40.090183418092266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.098185630333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.399634195952551

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.091278231375217

> <JCHEM_PKA_STRONGEST_BASIC>
4.501770312132172

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
108.19010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE (DB07545)

Structure for N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE (DB07545)