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

Systemtic Name: ethyl 4-[[2-[(4-azanylcyclohexyl)amino]-9-(thiolan-3-yl)purin-6-yl]amino]benzoate Openeye Name: ethyl 4-[[2-[(4-aminocyclohexyl)amino]-9-tetrahydrothiophen-3-yl-purin-6-yl]amino]benzoate CAS Name: 4-[[2-[(4-aminocyclohexyl)amino]-9-(3-thiolanyl)-6-purinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(4-aminocyclohexyl)amino]-9-(thiolan-3-yl)purin-6-yl]amino]benzoate Traditional Name: 4-[[2-[(4-aminocyclohexyl)amino]-9-tetrahydrothiophen-3-yl-purin-6-yl]amino]benzoic acid ethyl ester Formula: C24H31N7O2S MolecularWeight: 481.61364

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2=NC(=NC3=C2N=CN3C4CCSC4)NC5CCC(CC5)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=NC(=NC3=C2N=CN3C4CCSC4)NC5CCC(CC5)N

InChI

InChI=1S/C24H31N7O2S/c1-2-33-23(32)15-3-7-17(8-4-15)27-21-20-22(31(14-26-20)19-11-12-34-13-19)30-24(29-21)28-18-9-5-16(25)6-10-18/h3-4,7-8,14,16,18-19H,2,5-6,9-13,25H2,1H3,(H2,27,28,29,30)