1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

Systemtic Name: 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea Openeye Name: 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea CAS Name: 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-9-purinyl]phenyl]urea IUPAC Name: 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea Traditional Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-methylol-3-(trifluoromethyl)phenyl]urea Formula: C21H18F3N7O2 MolecularWeight: 457.40853

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)CO)C(F)(F)F

Isomeric SMILES

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)CO)C(F)(F)F

InChI

InChI=1S/C21H18F3N7O2/c1-25-18-17-19(27-10-26-18)31(11-28-17)15-6-4-13(5-7-15)29-20(33)30-14-3-2-12(9-32)16(8-14)21(22,23)24/h2-8,10-11,32H,9H2,1H3,(H,25,26,27)(H2,29,30,33)