Structural Complex
Chemical ID: G17
IUPAC Name: N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(-c2ccc3nc(NC4CC4)ncc3c2)c1)c1ccccc1
InChI: InChI=1S/C24H20N4O/c29-23(16-5-2-1-3-6-16)26-21-8-4-7-17(14-21)18-9-12-22-19(13-18)15-25-24(28-22)27-20-10-11-20/h1-9,12-15,20H,10-11H2,(H,26,29)(H,25,27,28)
InChI Key: MMHMZBYTWDGGGF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H21 F3 N4 O
Molecular weight: 462.466
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.6 N-[3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(=O)Nc5cc(c4cc2c(nc(nc2)NC3CC3)cc4)c(cc5)C
InChI InChI 1.03 InChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33)
InChIKey InChI 1.03 BYBFDHQBBWQPTD-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.370 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3ccc4nc(NC5CC5)ncc4c3
SMILES CACTVS 3.370 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3ccc4nc(NC5CC5)ncc4c3
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NC4CC4)NC(=O)c5cccc(c5)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NC4CC4)NC(=O)c5cccc(c5)C(F)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 71598536
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