9-[[5-bromanyl-2-(trifluoromethyloxy)phenyl]methyl]-2-(1H-pyrazol-4-ylmethylamino)-7H-purin-8-one

Systemtic Name: 9-[[5-bromanyl-2-(trifluoromethyloxy)phenyl]methyl]-2-(1H-pyrazol-4-ylmethylamino)-7H-purin-8-one Openeye Name: 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrazol-4-ylmethylamino)-7H-purin-8-one CAS Name: 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrazol-4-ylmethylamino)-7H-purin-8-one IUPAC Name: 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrazol-4-ylmethylamino)-7H-purin-8-one Traditional Name: 9-[5-bromo-2-(trifluoromethoxy)benzyl]-2-(1H-pyrazol-4-ylmethylamino)-7H-purin-8-one Formula: C17H13BrF3N7O2 MolecularWeight: 484.23003

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1Br)CN2C3=NC(=NC=C3NC2=O)NCC4=CNN=C4)OC(F)(F)F

Isomeric SMILES

C1=CC(=C(C=C1Br)CN2C3=NC(=NC=C3NC2=O)NCC4=CNN=C4)OC(F)(F)F

InChI

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