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

Systemtic Name: 3-[4-[[2-[(4-azanylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]piperidin-1-yl]sulfonylbenzoic acid Openeye Name: 3-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]-1-piperidyl]sulfonyl]benzoic acid CAS Name: 3-[[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-6-purinyl]amino]-1-piperidinyl]sulfonyl]benzoic acid IUPAC Name: 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzoic acid Traditional Name: 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]piperidino]sulfonylbenzoic acid Formula: C28H38N8O4S MolecularWeight: 582.71752

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H38N8O4S/c29-19-8-10-20(11-9-19)32-28-33-25(24-26(34-28)36(17-30-24)22-5-1-2-6-22)31-21-12-14-35(15-13-21)41(39,40)23-7-3-4-18(16-23)27(37)38/h3-4,7,16-17,19-22H,1-2,5-6,8-15,29H2,(H,37,38)(H2,31,32,33,34)