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

Systemtic Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea Openeye Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea CAS Name: 1-[4-[6-(methylamino)-9-purinyl]phenyl]-3-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]urea IUPAC Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea Traditional Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(4-methylpiperazino)methyl]-3-(trifluoromethyl)phenyl]urea Formula: C26H28F3N9O MolecularWeight: 539.55543

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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)CN5CCN(CC5)C)C(F)(F)F

Isomeric SMILES

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F

InChI

InChI=1S/C26H28F3N9O/c1-30-23-22-24(32-15-31-23)38(16-33-22)20-7-5-18(6-8-20)34-25(39)35-19-4-3-17(21(13-19)26(27,28)29)14-37-11-9-36(2)10-12-37/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,30,31,32)(H2,34,35,39)