KRE

~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide

Created:2019-06-18
Last modified:  2019-10-16

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count18
2D diagram of KRE

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Chemical Component Summary

Name~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide
FormulaC23 H27 N5 O3 S
Molecular Weight453.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
Canonical SMILESCACTVS3.385 COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
InChIInChI1.03 InChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26)
InChIKeyInChI1.03 WTNLXMJMLHJDKF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 135348339