tert-butyl 3-[6-(3-azanyl-4-cyano-phenoxy)-8-methyl-9-(phenylmethyl)purin-2-yl]oxybenzoate

Systemtic Name: tert-butyl 3-[6-(3-azanyl-4-cyano-phenoxy)-8-methyl-9-(phenylmethyl)purin-2-yl]oxybenzoate Openeye Name: tert-butyl 3-[6-(3-amino-4-cyano-phenoxy)-9-benzyl-8-methyl-purin-2-yl]oxybenzoate CAS Name: 3-[[6-(3-amino-4-cyanophenoxy)-8-methyl-9-(phenylmethyl)-2-purinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[6-(3-amino-4-cyanophenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate Traditional Name: 3-[6-(3-amino-4-cyano-phenoxy)-9-benzyl-8-methyl-purin-2-yl]oxybenzoic acid tert-butyl ester Formula: C31H28N6O4 MolecularWeight: 548.59182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(N1CC3=CC=CC=C3)N=C(N=C2OC4=CC(=C(C=C4)C#N)N)OC5=CC=CC(=C5)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=NC2=C(N1CC3=CC=CC=C3)N=C(N=C2OC4=CC(=C(C=C4)C#N)N)OC5=CC=CC(=C5)C(=O)OC(C)(C)C

InChI

InChI=1S/C31H28N6O4/c1-19-34-26-27(37(19)18-20-9-6-5-7-10-20)35-30(36-28(26)39-24-14-13-22(17-32)25(33)16-24)40-23-12-8-11-21(15-23)29(38)41-31(2,3)4/h5-16H,18,33H2,1-4H3