2-[[2-[(3S)-3-azanylpiperidin-1-yl]-6-oxidanylidene-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 2-[[2-[(3S)-3-azanylpiperidin-1-yl]-6-oxidanylidene-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[2-[(3S)-3-amino-1-piperidyl]-9-isopropyl-6-oxo-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile CAS Name: 2-[[2-[(3S)-3-amino-1-piperidinyl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)-1-purinyl]methyl]benzonitrile IUPAC Name: 2-[[2-[(3S)-3-aminopiperidin-1-yl]-6-oxo-9-propan-2-yl-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile Traditional Name: 2-[[2-[(3S)-3-aminopiperidino]-9-isopropyl-6-keto-8-(trifluoromethyl)purin-1-yl]methyl]benzonitrile Formula: C22H24F3N7O MolecularWeight: 459.46747

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(C(=O)N(C(=N2)N3CCCC(C3)N)CC4=CC=CC=C4C#N)N=C1C(F)(F)F

Isomeric SMILES

CC(C)N1C2=C(C(=O)N(C(=N2)N3CCC[C@@H](C3)N)CC4=CC=CC=C4C#N)N=C1C(F)(F)F

InChI

InChI=1S/C22H24F3N7O/c1-13(2)32-18-17(28-20(32)22(23,24)25)19(33)31(11-15-7-4-3-6-14(15)10-26)21(29-18)30-9-5-8-16(27)12-30/h3-4,6-7,13,16H,5,8-9,11-12,27H2,1-2H3/t16-/m0/s1