3-[2-[(4-azanylcyclohexyl)amino]-6-[(4-piperidin-1-ylcarbonylphenyl)amino]purin-9-yl]benzoic acid

Systemtic Name: 3-[2-[(4-azanylcyclohexyl)amino]-6-[(4-piperidin-1-ylcarbonylphenyl)amino]purin-9-yl]benzoic acid Openeye Name: 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid CAS Name: 3-[2-[(4-aminocyclohexyl)amino]-6-[4-[oxo(1-piperidinyl)methyl]anilino]-9-purinyl]benzoic acid IUPAC Name: 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid Traditional Name: 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid Formula: C30H34N8O3 MolecularWeight: 554.64276

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=NC(=NC4=C3N=CN4C5=CC=CC(=C5)C(=O)O)NC6CCC(CC6)N

Isomeric SMILES

C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=NC(=NC4=C3N=CN4C5=CC=CC(=C5)C(=O)O)NC6CCC(CC6)N

InChI

InChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36)