[9-[4-[[4-bromanyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid

Systemtic Name: [9-[4-[[4-bromanyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid Openeye Name: [9-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid CAS Name: [9-[4-[[[4-bromo-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenyl]-6-purinyl]-methylcarbamic acid IUPAC Name: [9-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methylcarbamic acid Traditional Name: [9-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid Formula: C21H15BrF3N7O3 MolecularWeight: 550.28811

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Br)C(F)(F)F)C(=O)O

Isomeric SMILES

CN(C1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Br)C(F)(F)F)C(=O)O

InChI

InChI=1S/C21H15BrF3N7O3/c1-31(20(34)35)17-16-18(27-9-26-17)32(10-28-16)13-5-2-11(3-6-13)29-19(33)30-12-4-7-15(22)14(8-12)21(23,24)25/h2-10H,1H3,(H,34,35)(H2,29,30,33)