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

Systemtic Name: 3-[[8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-purin-1-yl]methyl]benzonitrile CAS Name: 3-[[8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-2,6-dioxo-1-purinyl]methyl]benzonitrile IUPAC Name: 3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile Traditional Name: 3-[[8-(3-aminopiperidino)-7-but-2-ynyl-2,6-diketo-3-methyl-purin-1-yl]methyl]benzonitrile Formula: C23H25N7O2 MolecularWeight: 431.4903

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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

Isomeric SMILES

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

InChI

InChI=1S/C23H25N7O2/c1-3-4-11-29-19-20(26-22(29)28-10-6-9-18(25)15-28)27(2)23(32)30(21(19)31)14-17-8-5-7-16(12-17)13-24/h5,7-8,12,18H,6,9-11,14-15,25H2,1-2H3