2-[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-(naphthalen-1-ylmethyl)-2,6-bis(oxidanylidene)purin-3-yl]ethanenitrile

Systemtic Name: 2-[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-(naphthalen-1-ylmethyl)-2,6-bis(oxidanylidene)purin-3-yl]ethanenitrile Openeye Name: 2-[8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-(1-naphthylmethyl)-2,6-dioxo-purin-3-yl]acetonitrile CAS Name: 2-[8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-(1-naphthalenylmethyl)-2,6-dioxo-3-purinyl]acetonitrile IUPAC Name: 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(naphthalen-1-ylmethyl)-2,6-dioxopurin-3-yl]acetonitrile Traditional Name: 2-[8-(3-aminopiperidino)-7-but-2-ynyl-2,6-diketo-1-(1-naphthylmethyl)purin-3-yl]acetonitrile Formula: C27H27N7O2 MolecularWeight: 481.54898

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC5=CC=CC=C54)CC#N

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC5=CC=CC=C54)CC#N

InChI

InChI=1S/C27H27N7O2/c1-2-3-15-32-23-24(30-26(32)31-14-7-11-21(29)18-31)33(16-13-28)27(36)34(25(23)35)17-20-10-6-9-19-8-4-5-12-22(19)20/h4-6,8-10,12,21H,7,11,14-18,29H2,1H3