4-[7-(2-chlorophenyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]benzenecarbonitrile

Systemtic Name: 4-[7-(2-chlorophenyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]benzenecarbonitrile Openeye Name: 4-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-yl-purin-3-yl]benzonitrile CAS Name: 4-[7-(2-chlorophenyl)-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]benzonitrile IUPAC Name: 4-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]benzonitrile Traditional Name: 4-[7-(2-chlorophenyl)-2,6-diketo-8-piperazino-purin-3-yl]benzonitrile Formula: C22H18ClN7O2 MolecularWeight: 447.87702

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=C(N2C4=CC=CC=C4Cl)C(=O)NC(=O)N3C5=CC=C(C=C5)C#N

Isomeric SMILES

C1CN(CCN1)C2=NC3=C(N2C4=CC=CC=C4Cl)C(=O)NC(=O)N3C5=CC=C(C=C5)C#N

InChI

InChI=1S/C22H18ClN7O2/c23-16-3-1-2-4-17(16)30-18-19(26-21(30)28-11-9-25-10-12-28)29(22(32)27-20(18)31)15-7-5-14(13-24)6-8-15/h1-8,25H,9-12H2,(H,27,31,32)