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

Systemtic Name: 2-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-2,6-bis(oxidanylidene)-3-phenyl-purin-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-2,6-dioxo-3-phenyl-purin-1-yl]methyl]benzonitrile CAS Name: 2-[[8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-2,6-dioxo-3-phenyl-1-purinyl]methyl]benzonitrile IUPAC Name: 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile Traditional Name: 2-[[8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-2,6-diketo-3-phenyl-purin-1-yl]methyl]benzonitrile Formula: C28H27N7O2 MolecularWeight: 493.55968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4C#N)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4C#N)C5=CC=CC=C5

InChI

InChI=1S/C28H27N7O2/c1-2-3-16-33-24-25(31-27(33)32-15-9-12-22(30)19-32)35(23-13-5-4-6-14-23)28(37)34(26(24)36)18-21-11-8-7-10-20(21)17-29/h4-8,10-11,13-14,22H,9,12,15-16,18-19,30H2,1H3/t22-/m1/s1