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

Systemtic Name: 3-[7-(2-chlorophenyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]benzenecarbonitrile Openeye Name: 3-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-yl-purin-3-yl]benzonitrile CAS Name: 3-[7-(2-chlorophenyl)-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]benzonitrile IUPAC Name: 3-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]benzonitrile Traditional Name: 3-[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=CC(=C5)C#N

Isomeric SMILES

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

InChI

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