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

Systemtic Name: 2-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-cyclopropyl-2,6-dioxo-purin-1-yl]methyl]benzonitrile CAS Name: 2-[[8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-cyclopropyl-2,6-dioxo-1-purinyl]methyl]benzonitrile IUPAC Name: 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-2,6-dioxopurin-1-yl]methyl]benzonitrile Traditional Name: 2-[[8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-cyclopropyl-2,6-diketo-purin-1-yl]methyl]benzonitrile Formula: C25H27N7O2 MolecularWeight: 457.52758

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)C5CC5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4C#N)C5CC5

InChI

InChI=1S/C25H27N7O2/c1-2-3-13-30-21-22(28-24(30)29-12-6-9-19(27)16-29)32(20-10-11-20)25(34)31(23(21)33)15-18-8-5-4-7-17(18)14-26/h4-5,7-8,19-20H,6,9-13,15-16,27H2,1H3/t19-/m1/s1