1QC

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

Created: 2013-04-26
Last modified:  2014-03-12

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count64
Aromatic Bond Count17
2D diagram of 1QC
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Chemical Component Summary

NameN-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)N-[2-[5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]ethyl]methanesulfonamide
FormulaC21 H28 N6 O4 S3
Molecular Weight524.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C
SMILESCACTVS3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCN[S](C)(=O)=O)c3
SMILESOpenEye OEToolkits1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)CSc3nc(cc(n3)N)N
Canonical SMILESCACTVS3.370 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCN[S](C)(=O)=O)c3
Canonical SMILESOpenEye OEToolkits1.7.6 CCCc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)CSc3nc(cc(n3)N)N
InChIInChI1.03 InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
InChIKeyInChI1.03 VWMTUHOSEYDVPP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2426574
PubChem 73167565
ChEMBL CHEMBL2426574