9-[[5-ethynyl-2-(trifluoromethyloxy)phenyl]methyl]-2-[(4-oxidanylcyclohexyl)methylamino]-7H-purin-8-one

Systemtic Name: 9-[[5-ethynyl-2-(trifluoromethyloxy)phenyl]methyl]-2-[(4-oxidanylcyclohexyl)methylamino]-7H-purin-8-one Openeye Name: 9-[[5-ethynyl-2-(trifluoromethoxy)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one CAS Name: 9-[[5-ethynyl-2-(trifluoromethoxy)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one IUPAC Name: 9-[[5-ethynyl-2-(trifluoromethoxy)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one Traditional Name: 9-[5-ethynyl-2-(trifluoromethoxy)benzyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one Formula: C22H22F3N5O3 MolecularWeight: 461.43699

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=C(C=C1)OC(F)(F)F)CN2C3=NC(=NC=C3NC2=O)NCC4CCC(CC4)O

Isomeric SMILES

C#CC1=CC(=C(C=C1)OC(F)(F)F)CN2C3=NC(=NC=C3NC2=O)NCC4CCC(CC4)O

InChI

InChI=1S/C22H22F3N5O3/c1-2-13-5-8-18(33-22(23,24)25)15(9-13)12-30-19-17(28-21(30)32)11-27-20(29-19)26-10-14-3-6-16(31)7-4-14/h1,5,8-9,11,14,16,31H,3-4,6-7,10,12H2,(H,28,32)(H,26,27,29)