1-[4-(6-oxidanylidene-2-phenylazanyl-3H-purin-9-yl)butyl]-4-phenyl-piperidine-4-carbonitrile dihydrochloride

Systemtic Name: 1-[4-(6-oxidanylidene-2-phenylazanyl-3H-purin-9-yl)butyl]-4-phenyl-piperidine-4-carbonitrile dihydrochloride Openeye Name: 1-[4-(2-anilino-6-oxo-3H-purin-9-yl)butyl]-4-phenyl-piperidine-4-carbonitrile dihydrochloride CAS Name: 1-[4-(2-anilino-6-oxo-3H-purin-9-yl)butyl]-4-phenyl-4-piperidinecarbonitrile dihydrochloride IUPAC Name: 1-[4-(2-anilino-6-oxo-3H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile dihydrochloride Traditional Name: 1-[4-(2-anilino-6-keto-3H-purin-9-yl)butyl]-4-phenyl-isonipecotonitrile dihydrochloride Formula: C27H31Cl2N7O MolecularWeight: 540.48734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C#N)C2=CC=CC=C2)CCCCN3C=NC4=C3NC(=NC4=O)NC5=CC=CC=C5.Cl.Cl

Isomeric SMILES

C1CN(CCC1(C#N)C2=CC=CC=C2)CCCCN3C=NC4=C3NC(=NC4=O)NC5=CC=CC=C5.Cl.Cl

InChI

InChI=1S/C27H29N7O.2ClH/c28-19-27(21-9-3-1-4-10-21)13-17-33(18-14-27)15-7-8-16-34-20-29-23-24(34)31-26(32-25(23)35)30-22-11-5-2-6-12-22;;/h1-6,9-12,20H,7-8,13-18H2,(H2,30,31,32,35);2*1H