8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-purine-2,6-dione

Systemtic Name: 8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-purine-2,6-dione Openeye Name: 8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-3-methyl-7-pentylpurine-2,6-dione IUPAC Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-[4-(2-chloro-6-fluoro-benzyl)piperazino]-3-methyl-xanthine Formula: C22H28ClFN6O2 MolecularWeight: 462.948123

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H28ClFN6O2/c1-3-4-5-9-30-18-19(27(2)22(32)26-20(18)31)25-21(30)29-12-10-28(11-13-29)14-15-16(23)7-6-8-17(15)24/h6-8H,3-5,9-14H2,1-2H3,(H,26,31,32)