EWH

~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Created:2018-04-27
Last modified:  2021-03-01

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Chemical Details

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

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Chemical Component Summary

Name~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SynonymsSM1-71
Systematic Name (OpenEye OEToolkits)~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
FormulaC24 H26 Cl N7 O
Molecular Weight463.963
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2
SMILESOpenEye OEToolkits2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4NC(=O)C=C)Cl
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4NC(=O)C=C)Cl
InChIInChI1.03 InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyInChI1.03 SCMLGVPMSXTUNC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3883384
PubChem 131801160
ChEMBL CHEMBL3883384