2XN

N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide

Created: 2014-04-08
Last modified:  2020-05-30

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count17
2D diagram of 2XN
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Chemical Component Summary

NameN-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)N-[2-[5-[4-[(1R)-1-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]ethyl]methanesulfonamide
FormulaC20 H26 N6 O4 S3
Molecular Weight510.653
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C)C
SMILESCACTVS3.385COc1ccc(cc1OCCN[S](C)(=O)=O)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3
SMILESOpenEye OEToolkits1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)C(C)Sc3nc(cc(n3)N)N
Canonical SMILESCACTVS3.385 COc1ccc(cc1OCCN[S](C)(=O)=O)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)[C@@H](C)Sc3nc(cc(n3)N)N
InChIInChI1.03 InChI=1S/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/m1/s1
InChIKeyInChI1.03 MBPWFMBRNJJXFY-GFCCVEGCSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3358097
PubChem 86223073
ChEMBL CHEMBL3358097