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

Systemtic Name: ethyl 4-[[2-[(4-azanylcyclohexyl)amino]-9-pentan-3-yl-purin-6-yl]amino]benzoate Openeye Name: ethyl 4-[[2-[(4-aminocyclohexyl)amino]-9-(1-ethylpropyl)purin-6-yl]amino]benzoate CAS Name: 4-[[2-[(4-aminocyclohexyl)amino]-9-pentan-3-yl-6-purinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(4-aminocyclohexyl)amino]-9-pentan-3-ylpurin-6-yl]amino]benzoate Traditional Name: 4-[[2-[(4-aminocyclohexyl)amino]-9-(1-ethylpropyl)purin-6-yl]amino]benzoic acid ethyl ester Formula: C25H35N7O2 MolecularWeight: 465.5911

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)N1C=NC2=C1N=C(N=C2NC3=CC=C(C=C3)C(=O)OCC)NC4CCC(CC4)N

Isomeric SMILES

CCC(CC)N1C=NC2=C1N=C(N=C2NC3=CC=C(C=C3)C(=O)OCC)NC4CCC(CC4)N

InChI

InChI=1S/C25H35N7O2/c1-4-20(5-2)32-15-27-21-22(28-18-11-7-16(8-12-18)24(33)34-6-3)30-25(31-23(21)32)29-19-13-9-17(26)10-14-19/h7-8,11-12,15,17,19-20H,4-6,9-10,13-14,26H2,1-3H3,(H2,28,29,30,31)