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SummaryGeometryRelated PDB entries

4OF

Summary
Name:N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
Formula:C27 H31 Cl F4 N6 O2 S
Formal charge:0
Formula weight:615.086 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
OpenEye OEToolkits2.0.7~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)c(cn2)C(F)(F)F)cc1F
InChIInChI1.03InChI=1S/C27H31ClF4N6O2S/c1-26(2,3)41(39,40)37-23-14-18(6-8-21(23)28)34-24-20(27(30,31)32)15-33-25(36-24)35-17-5-7-19(22(29)13-17)16-9-11-38(4)12-10-16/h5-8,13-16,37H,9-12H2,1-4H3,(H2,33,34,35,36)
InChIKeyInChI1.03RIEIAXRFOGZDDW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F

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건을2024-07-10부터공개중

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