FU3

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Summary

Name:2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Formula:C21 H22 Cl2 F3 N5 O2
Formal charge:0
Molecular weight:504.333 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
OpenEye OEToolkits1.7.02-azanyl-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)CCCOc4cc(Cl)cc(Cl)c4c1nc(nc3c1CN(C(=O)NC2CCC2)C3)N
SMILES_CANONICALCACTVS3.370Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
SMILESCACTVS3.370Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
SMILES_CANONICALOpenEye OEToolkits1.7.0c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl
SMILESOpenEye OEToolkits1.7.0c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl
InChIInChI1.03InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
InChIKeyInChI1.03OQTGWGQVJCWDDT-UHFFFAOYSA-N
167327
PDB entries from 2020-08-05