XZS

N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide

Created: 2021-01-22
Last modified:  2021-02-17

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count75
Aromatic Bond Count18
2D diagram of XZS
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Chemical Component Summary

NameN-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[5-[[2-[[3,5-bis(fluoranyl)-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]-2-fluoranyl-phenyl]-2-methyl-propane-2-sulfonamide
FormulaC27 H33 F3 N6 O2 S
Molecular Weight562.65
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2c(cc(c(C1CCN(CC1)C)c2F)F)Nc3nc(c(C)cn3)Nc4ccc(F)c(NS(C(C)(C)C)(=O)=O)c4
SMILESCACTVS3.385CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
SMILESOpenEye OEToolkits2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc3cc(c(c(c3)F)C4CCN(CC4)C)F
Canonical SMILESCACTVS3.385 CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc3cc(c(c(c3)F)C4CCN(CC4)C)F
InChIInChI1.03 InChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34)
InChIKeyInChI1.03 YJTYYXRVQGLUFN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 149370917