1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea

Systemtic Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea Openeye Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea CAS Name: 1-[4-[6-(methylamino)-9-purinyl]phenyl]-3-[4-[[2-(1-pyrrolidinyl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]urea IUPAC Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea Traditional Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidinoethylamino)methyl]-3-(trifluoromethyl)phenyl]urea Formula: C27H30F3N9O MolecularWeight: 553.58201

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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)CNCCN5CCCC5)C(F)(F)F

Isomeric SMILES

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)CNCCN5CCCC5)C(F)(F)F

InChI

InChI=1S/C27H30F3N9O/c1-31-24-23-25(34-16-33-24)39(17-35-23)21-8-6-19(7-9-21)36-26(40)37-20-5-4-18(22(14-20)27(28,29)30)15-32-10-13-38-11-2-3-12-38/h4-9,14,16-17,32H,2-3,10-13,15H2,1H3,(H,31,33,34)(H2,36,37,40)