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

Systemtic Name: 8-(4-butylpiperazin-1-yl)-7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(4-butylpiperazin-1-yl)-7-[(2-chloro-6-fluoro-phenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-butyl-1-piperazinyl)-7-[(2-chloro-6-fluorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-butylpiperazin-1-yl)-7-[(2-chloro-6-fluorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-butylpiperazino)-7-(2-chloro-6-fluoro-benzyl)-3-methyl-xanthine Formula: C21H26ClFN6O2 MolecularWeight: 448.921543

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

Isomeric SMILES

CCCCN1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H26ClFN6O2/c1-3-4-8-27-9-11-28(12-10-27)20-24-18-17(19(30)25-21(31)26(18)2)29(20)13-14-15(22)6-5-7-16(14)23/h5-7H,3-4,8-13H2,1-2H3,(H,25,30,31)