ethyl 4-[6-(5-cyano-2-methyl-phenoxy)-8-methyl-9-(phenylmethyl)purin-2-yl]oxybenzoate

Systemtic Name: ethyl 4-[6-(5-cyano-2-methyl-phenoxy)-8-methyl-9-(phenylmethyl)purin-2-yl]oxybenzoate Openeye Name: ethyl 4-[9-benzyl-6-(5-cyano-2-methyl-phenoxy)-8-methyl-purin-2-yl]oxybenzoate CAS Name: 4-[[6-(5-cyano-2-methylphenoxy)-8-methyl-9-(phenylmethyl)-2-purinyl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[9-benzyl-6-(5-cyano-2-methylphenoxy)-8-methylpurin-2-yl]oxybenzoate Traditional Name: 4-[9-benzyl-6-(5-cyano-2-methyl-phenoxy)-8-methyl-purin-2-yl]oxybenzoic acid ethyl ester Formula: C30H25N5O4 MolecularWeight: 519.5506

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OC2=NC3=C(C(=N2)OC4=C(C=CC(=C4)C#N)C)N=C(N3CC5=CC=CC=C5)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=NC3=C(C(=N2)OC4=C(C=CC(=C4)C#N)C)N=C(N3CC5=CC=CC=C5)C

InChI

InChI=1S/C30H25N5O4/c1-4-37-29(36)23-12-14-24(15-13-23)38-30-33-27-26(32-20(3)35(27)18-21-8-6-5-7-9-21)28(34-30)39-25-16-22(17-31)11-10-19(25)2/h5-16H,4,18H2,1-3H3