3-cyano-N-[9-(phenylmethyl)-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]benzamide

Systemtic Name: 3-cyano-N-[9-(phenylmethyl)-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]benzamide Openeye Name: N-[9-benzyl-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]-3-cyano-benzamide CAS Name: 3-cyano-N-[9-(phenylmethyl)-6-[3-(1-pyrrolidinyl)propylamino]-2-purinyl]benzamide IUPAC Name: N-[9-benzyl-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]-3-cyanobenzamide Traditional Name: N-[9-benzyl-6-(3-pyrrolidinopropylamino)purin-2-yl]-3-cyano-benzamide Formula: C27H28N8O MolecularWeight: 480.56422

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CCCNC2=NC(=NC3=C2N=CN3CC4=CC=CC=C4)NC(=O)C5=CC=CC(=C5)C#N

Isomeric SMILES

C1CCN(C1)CCCNC2=NC(=NC3=C2N=CN3CC4=CC=CC=C4)NC(=O)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C27H28N8O/c28-17-21-10-6-11-22(16-21)26(36)33-27-31-24(29-12-7-15-34-13-4-5-14-34)23-25(32-27)35(19-30-23)18-20-8-2-1-3-9-20/h1-3,6,8-11,16,19H,4-5,7,12-15,18H2,(H2,29,31,32,33,36)