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

Systemtic Name: ethyl 4-[[9-cyclopentyl-2-[(4-oxidanylcyclohexyl)amino]purin-6-yl]amino]benzoate Openeye Name: ethyl 4-[[9-cyclopentyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzoate CAS Name: 4-[[9-cyclopentyl-2-[(4-hydroxycyclohexyl)amino]-6-purinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[9-cyclopentyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzoate Traditional Name: 4-[[9-cyclopentyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzoic acid ethyl ester Formula: C25H32N6O3 MolecularWeight: 464.55998

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N6O3/c1-2-34-24(33)16-7-9-17(10-8-16)27-22-21-23(31(15-26-21)19-5-3-4-6-19)30-25(29-22)28-18-11-13-20(32)14-12-18/h7-10,15,18-20,32H,2-6,11-14H2,1H3,(H2,27,28,29,30)