1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea

Systemtic Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea Openeye Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea CAS Name: 1-[4-[6-(methylamino)-9-purinyl]phenyl]-3-[3-[2-(4-methyl-1-piperazinyl)ethoxy]-5-(trifluoromethyl)phenyl]urea IUPAC Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea Traditional Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[3-[2-(4-methylpiperazino)ethoxy]-5-(trifluoromethyl)phenyl]urea Formula: C27H30F3N9O2 MolecularWeight: 569.58141

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)OCCN5CCN(CC5)C

Isomeric SMILES

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)OCCN5CCN(CC5)C

InChI

InChI=1S/C27H30F3N9O2/c1-31-24-23-25(33-16-32-24)39(17-34-23)21-5-3-19(4-6-21)35-26(40)36-20-13-18(27(28,29)30)14-22(15-20)41-12-11-38-9-7-37(2)8-10-38/h3-6,13-17H,7-12H2,1-2H3,(H,31,32,33)(H2,35,36,40)