9XA

4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine

Created:2017-06-21
Last modified:  2017-10-25

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count16
2D diagram of 9XA

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Chemical Component Summary

Name4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
Systematic Name (OpenEye OEToolkits)4-[6-~{tert}-butylsulfonyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-chloranyl-pyridin-2-amine
FormulaC23 H31 Cl N6 O3 S
Molecular Weight507.049
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4
SMILESCACTVS3.385CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
SMILESOpenEye OEToolkits2.0.6CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N
Canonical SMILESCACTVS3.385 CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N
InChIInChI1.03 InChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)
InChIKeyInChI1.03 PIIVPMZRLRQOTG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4162788
PubChem 137348872
ChEMBL CHEMBL4162788