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

Systemtic Name: 5-[[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]benzene-1,3-dicarbonitrile Openeye Name: 5-[[8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-purin-1-yl]methyl]benzene-1,3-dicarbonitrile CAS Name: 5-[[8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-1-purinyl]methyl]benzene-1,3-dicarbonitrile IUPAC Name: 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzene-1,3-dicarbonitrile Traditional Name: 5-[[8-(3-aminopiperidino)-7-but-2-ynyl-2,6-diketo-3-methyl-purin-1-yl]methyl]isophthalonitrile Formula: C24H24N8O2 MolecularWeight: 456.49976

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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(=CC(=C4)C#N)C#N)C

Isomeric SMILES

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

InChI

InChI=1S/C24H24N8O2/c1-3-4-8-31-20-21(28-23(31)30-7-5-6-19(27)15-30)29(2)24(34)32(22(20)33)14-18-10-16(12-25)9-17(11-18)13-26/h9-11,19H,5-8,14-15,27H2,1-2H3