5KW

2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide

Created: 2015-10-15
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count60
Aromatic Bond Count18
2D diagram of 5KW
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Chemical Component Summary

Name2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
Systematic Name (OpenEye OEToolkits)2-chloranyl-N-[2-[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]ethanamide
FormulaC23 H24 Cl2 N6 O2
Molecular Weight487.382
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Oc3ccccc3NC(CCl)=O)n4
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)Cl
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2
Canonical SMILESOpenEye OEToolkits1.9.2 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)Cl
InChIInChI1.03 InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyInChI1.03 NQUKOQARFOAHTI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3883823
PubChem 132819860
ChEMBL CHEMBL3883823