X52

N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide

Created:2020-06-03
Last modified:  2021-07-07

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count61
Aromatic Bond Count12
2D diagram of X52

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[[3,5-dicyano-4-ethyl-6-[methyl-[2-(methylamino)ethyl]amino]pyridin-2-yl]sulfanylmethyl]phenyl]-~{N}-methyl-methanesulfonamide
FormulaC22 H28 N6 O2 S2
Molecular Weight472.627
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O
SMILESCACTVS3.385CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N
Canonical SMILESCACTVS3.385 CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N
InChIInChI1.03 InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3
InChIKeyInChI1.03 GQHBHKILJGTNGL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 132233147