W32

4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

Created:2012-12-19
Last modified:  2013-03-06

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count65
Aromatic Bond Count18
2D diagram of W32

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Chemical Component Summary

Name4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Systematic Name (OpenEye OEToolkits)4-[[3-chloranyl-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
FormulaC25 H23 Cl F3 N5 O4 S
Molecular Weight581.994
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C(C(=O)NCCS(=O)(=O)C)CCN2)ccc4
SMILESCACTVS3.370C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3
SMILESOpenEye OEToolkits1.7.6CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)NCC1
Canonical SMILESCACTVS3.370 C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3
Canonical SMILESOpenEye OEToolkits1.7.6 CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)NCC1
InChIInChI1.03 InChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34)
InChIKeyInChI1.03 QRXMEGUJRZKMEO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 59484694
ChEMBL CHEMBL2348415