1N8

N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE

Created:2007-01-10
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count75
Aromatic Bond Count24
2D diagram of 1N8

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Chemical Component Summary

NameN-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE
SynonymsAMINOQUINAZOLINE 36
Systematic Name (OpenEye OEToolkits)N-[2-(2-diethylaminoethanoylamino)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-methylaminoquinazolin-6-yl)benzamide
FormulaC30 H31 F3 N6 O2
Molecular Weight564.601
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1cc(c(NC(=O)CN(CC)CC)cc1)NC(=O)c4cc(c3cc2c(nc(nc2)NC)cc3)c(cc4)C
SMILESCACTVS3.341CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)NC)C)C(F)(F)F
Canonical SMILESCACTVS3.341 CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)NC)C)C(F)(F)F
InChIInChI1.03 InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyInChI1.03 YGLITMMDQOZAHY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL212953
PubChem 15991575
ChEMBL CHEMBL212953