9-[[5-bromanyl-2-(trifluoromethyloxy)phenyl]methyl]-2-(1H-pyrazol-5-ylmethylamino)-7H-purin-8-one

Systemtic Name: 9-[[5-bromanyl-2-(trifluoromethyloxy)phenyl]methyl]-2-(1H-pyrazol-5-ylmethylamino)-7H-purin-8-one Openeye Name: 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrazol-5-ylmethylamino)-7H-purin-8-one CAS Name: 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrazol-5-ylmethylamino)-7H-purin-8-one IUPAC Name: 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrazol-5-ylmethylamino)-7H-purin-8-one Traditional Name: 9-[5-bromo-2-(trifluoromethoxy)benzyl]-2-(1H-pyrazol-5-ylmethylamino)-7H-purin-8-one Formula: C17H13BrF3N7O2 MolecularWeight: 484.23003

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1Br)CN2C3=NC(=NC=C3NC2=O)NCC4=CC=NN4)OC(F)(F)F

Isomeric SMILES

C1=CC(=C(C=C1Br)CN2C3=NC(=NC=C3NC2=O)NCC4=CC=NN4)OC(F)(F)F

InChI

InChI=1S/C17H13BrF3N7O2/c18-10-1-2-13(30-17(19,20)21)9(5-10)8-28-14-12(25-16(28)29)7-23-15(26-14)22-6-11-3-4-24-27-11/h1-5,7H,6,8H2,(H,24,27)(H,25,29)(H,22,23,26)