B1E

3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide

Created: 2012-07-27
Last modified:  2012-11-09

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count18
2D diagram of B1E

Chemical Component Summary

Name3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
Systematic Name (OpenEye OEToolkits)3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]phenyl]benzamide
FormulaC27 H25 N5 O2
Molecular Weight451.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#CC(c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C)C
SMILESCACTVS3.370CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4cccc(c4)C(C)(C)C#N
Canonical SMILESCACTVS3.370 CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4cccc(c4)C(C)(C)C#N
InChIInChI1.03 InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
InChIKeyInChI1.03 ZGBGPEDJXCYQPH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2144069
PubChem 11676786
ChEMBL CHEMBL2144069
ChEBI CHEBI:91354