I6J

(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid

Created: 2022-01-17
Last modified:  2022-02-09

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count54
Aromatic Bond Count12
2D diagram of I6J
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Chemical Component Summary

Name(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methyl]-3,3-bis(fluoranyl)propanoic acid
FormulaC19 H24 F2 N4 O4
Molecular Weight410.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)C(F)F
SMILESCACTVS3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C(F)F)C(=O)O
Canonical SMILESCACTVS3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C(F)F)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C(F)F)C(=O)O
InChIInChI1.03 InChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1
InChIKeyInChI1.03 UXIGBQRLXSDLOT-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 162540409