methyl 4-[[6-[(3-aminophenyl)amino]purin-9-yl]methyl]benzoate

Systemtic Name: methyl 4-[[6-[(3-aminophenyl)amino]purin-9-yl]methyl]benzoate Openeye Name: methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate CAS Name: 4-[[6-(3-aminoanilino)-9-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate Traditional Name: 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoic acid methyl ester Formula: C20H18N6O2 MolecularWeight: 374.39592

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=CN=C3NC4=CC=CC(=C4)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=CN=C3NC4=CC=CC(=C4)N

InChI

InChI=1S/C20H18N6O2/c1-28-20(27)14-7-5-13(6-8-14)10-26-12-24-17-18(22-11-23-19(17)26)25-16-4-2-3-15(21)9-16/h2-9,11-12H,10,21H2,1H3,(H,22,23,25)