1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-yl-purine-2,6-dione Openeye Name: 1-[(2-chloro-6-fluoro-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-isopropyl-3-methyl-purine-2,6-dione CAS Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethyl-1-pyrazolyl)-3-methyl-7-propan-2-ylpurine-2,6-dione IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione Traditional Name: 1-(2-chloro-6-fluoro-benzyl)-8-(3,5-dimethylpyrazol-1-yl)-7-isopropyl-3-methyl-xanthine Formula: C21H22ClFN6O2 MolecularWeight: 444.889783

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)CC4=C(C=CC=C4Cl)F)C

Isomeric SMILES

CC1=CC(=NN1C2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)CC4=C(C=CC=C4Cl)F)C

InChI

InChI=1S/C21H22ClFN6O2/c1-11(2)28-17-18(24-20(28)29-13(4)9-12(3)25-29)26(5)21(31)27(19(17)30)10-14-15(22)7-6-8-16(14)23/h6-9,11H,10H2,1-5H3