2Y0

N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide

Created: 2014-04-09
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count60
Aromatic Bond Count17
2D diagram of 2Y0
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Chemical Component Summary

NameN-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide
SynonymsN-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)N-[2-[3-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide
FormulaC20 H26 N6 O3 S3
Molecular Weight494.654
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C
SMILESCACTVS3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
SMILESOpenEye OEToolkits1.7.6CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N
Canonical SMILESCACTVS3.385 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
Canonical SMILESOpenEye OEToolkits1.7.6 CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N
InChIInChI1.03 InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
InChIKeyInChI1.03 ULNBDBXWVRBZMV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2426565
PubChem 73292701
ChEMBL CHEMBL2426565