ethyl 3-[[2-[(4-azanylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzoate

Systemtic Name: ethyl 3-[[2-[(4-azanylcyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzoate Openeye Name: ethyl 3-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzoate CAS Name: 3-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-6-purinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]benzoate Traditional Name: 3-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentyl-purin-6-yl]amino]benzoic acid ethyl ester Formula: C25H33N7O2 MolecularWeight: 463.57522

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=NC(=NC3=C2N=CN3C4CCCC4)NC5CCC(CC5)N

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=NC(=NC3=C2N=CN3C4CCCC4)NC5CCC(CC5)N

InChI

InChI=1S/C25H33N7O2/c1-2-34-24(33)16-6-5-7-19(14-16)28-22-21-23(32(15-27-21)20-8-3-4-9-20)31-25(30-22)29-18-12-10-17(26)11-13-18/h5-7,14-15,17-18,20H,2-4,8-13,26H2,1H3,(H2,28,29,30,31)