18V

2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

Created: 2013-04-05
Last modified:  2014-01-22

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count56
Aromatic Bond Count17
2D diagram of 18V
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Chemical Component Summary

Name2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Systematic Name (OpenEye OEToolkits)2-[[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
FormulaC20 H24 F N5 O2 S2
Molecular Weight449.565
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N
SMILESCACTVS3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
SMILESOpenEye OEToolkits1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
Canonical SMILESCACTVS3.370 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
Canonical SMILESOpenEye OEToolkits1.7.6 CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
InChIInChI1.03 InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyInChI1.03 FZFMUZLLFBZGTQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2426558
PubChem 60202621
ChEMBL CHEMBL2426558