4-[4-[[2-[(4-azanylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]piperidin-1-yl]carbonylbenzoic acid

Systemtic Name: 4-[4-[[2-[(4-azanylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]piperidin-1-yl]carbonylbenzoic acid Openeye Name: 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]piperidine-1-carbonyl]benzoic acid CAS Name: 4-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-6-purinyl]amino]-1-piperidinyl]-oxomethyl]benzoic acid IUPAC Name: 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid Traditional Name: 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]piperidine-1-carbonyl]benzoic acid Formula: C29H38N8O3 MolecularWeight: 546.66382

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)N2C=NC3=C2N=C(N=C3NC4CCN(CC4)C(=O)C5=CC=C(C=C5)C(=O)O)NC6CCC(CC6)N

Isomeric SMILES

C1CCC(C1)N2C=NC3=C2N=C(N=C3NC4CCN(CC4)C(=O)C5=CC=C(C=C5)C(=O)O)NC6CCC(CC6)N

InChI

InChI=1S/C29H38N8O3/c30-20-9-11-21(12-10-20)33-29-34-25(24-26(35-29)37(17-31-24)23-3-1-2-4-23)32-22-13-15-36(16-14-22)27(38)18-5-7-19(8-6-18)28(39)40/h5-8,17,20-23H,1-4,9-16,30H2,(H,39,40)(H2,32,33,34,35)