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 | |
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Formal Charge | 0 |
Atom Count | 59 |
Chiral Atom Count | 0 |
Bond Count | 62 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | 3-(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 |
Formula | C27 H25 N5 O2 |
Molecular Weight | 451.52 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#CC(c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C)C |
SMILES | CACTVS | 3.370 | CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4cccc(c4)C(C)(C)C#N |
Canonical SMILES | CACTVS | 3.370 | CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)cc2C1=O |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)NC(=O)c4cccc(c4)C(C)(C)C#N |
InChI | InChI | 1.03 | 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) |
InChIKey | InChI | 1.03 | ZGBGPEDJXCYQPH-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL2144069 |
PubChem | 11676786 |
ChEMBL | CHEMBL2144069 |
ChEBI | CHEBI:91354 |