methyl 4-[[9-(phenylmethyl)-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]carbamoyl]benzoate

Systemtic Name: methyl 4-[[9-(phenylmethyl)-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]carbamoyl]benzoate Openeye Name: methyl 4-[[9-benzyl-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]carbamoyl]benzoate CAS Name: 4-[oxo-[[9-(phenylmethyl)-6-[3-(1-pyrrolidinyl)propylamino]-2-purinyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[9-benzyl-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]carbamoyl]benzoate Traditional Name: 4-[[9-benzyl-6-(3-pyrrolidinopropylamino)purin-2-yl]carbamoyl]benzoic acid methyl ester Formula: C28H31N7O3 MolecularWeight: 513.59084

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC2=NC3=C(C(=N2)NCCCN4CCCC4)N=CN3CC5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC2=NC3=C(C(=N2)NCCCN4CCCC4)N=CN3CC5=CC=CC=C5

InChI

InChI=1S/C28H31N7O3/c1-38-27(37)22-12-10-21(11-13-22)26(36)33-28-31-24(29-14-7-17-34-15-5-6-16-34)23-25(32-28)35(19-30-23)18-20-8-3-2-4-9-20/h2-4,8-13,19H,5-7,14-18H2,1H3,(H2,29,31,32,33,36)