3-butyl-7-ethyl-8-[[(3-fluoranyl-4-pyrazol-1-yl-phenyl)amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[(3-fluoranyl-4-pyrazol-1-yl-phenyl)amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(3-fluoro-4-pyrazol-1-yl-anilino)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[3-fluoro-4-(1-pyrazolyl)anilino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(3-fluoro-4-pyrazol-1-ylanilino)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(3-fluoro-4-pyrazol-1-yl-anilino)methyl]xanthine Formula: C21H24FN7O2 MolecularWeight: 425.459363

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=C(C=C3)N4C=CC=N4)F)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=C(C=C3)N4C=CC=N4)F)CC

InChI

InChI=1S/C21H24FN7O2/c1-3-5-10-28-19-18(20(30)26-21(28)31)27(4-2)17(25-19)13-23-14-7-8-16(15(22)12-14)29-11-6-9-24-29/h6-9,11-12,23H,3-5,10,13H2,1-2H3,(H,26,30,31)