XRB

5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile

Created:2022-12-06
Last modified:  2023-10-18

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count18
2D diagram of XRB
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Chemical Component Summary

Name5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
Systematic Name (OpenEye OEToolkits)5-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzenecarbonitrile
FormulaC27 H27 N7 O3 S
Molecular Weight529.613
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N
SMILESCACTVS3.385Cc1cc(C=CC#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)C=CC#N
Canonical SMILESCACTVS3.385 Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)/C=C/C#N
InChIInChI1.06 InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+
InChIKeyInChI1.06 MMKBLGUSICHJOZ-SNAWJCMRSA-N

Related Resource References

Resource NameReference
PubChem 168665409