2-[[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]quinoline-5-carbonitrile

Systemtic Name: 2-[[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]quinoline-5-carbonitrile Openeye Name: 2-[[8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-purin-1-yl]methyl]quinoline-5-carbonitrile CAS Name: 2-[[8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-1-purinyl]methyl]-5-quinolinecarbonitrile IUPAC Name: 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-5-carbonitrile Traditional Name: 2-[[8-(3-aminopiperidino)-7-but-2-ynyl-2,6-diketo-3-methyl-purin-1-yl]methyl]quinoline-5-carbonitrile Formula: C26H26N8O2 MolecularWeight: 482.53704

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC(=C5C=C4)C#N)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC(=C5C=C4)C#N)C

InChI

InChI=1S/C26H26N8O2/c1-3-4-13-33-22-23(30-25(33)32-12-6-8-18(28)15-32)31(2)26(36)34(24(22)35)16-19-10-11-20-17(14-27)7-5-9-21(20)29-19/h5,7,9-11,18H,6,8,12-13,15-16,28H2,1-2H3