WFJ

1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid

Created: 2020-10-26
Last modified:  2021-07-07

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count64
Aromatic Bond Count12
2D diagram of WFJ
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Chemical Component Summary

Name1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-[2-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxymethyl]azetidin-1-yl]phenyl]piperidine-4-carboxylic acid
FormulaC22 H30 N6 O3
Molecular Weight426.512
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCc1c(c(N)nc(n1)N)OCC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O
SMILESCACTVS3.385CCc1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[CH](CC4)C(O)=O
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(n1)N)N)OCC2CN(C2)c3ccccc3N4CCC(CC4)C(=O)O
Canonical SMILESCACTVS3.385 CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4CC[C@@H](CC4)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(n1)N)N)OCC2CN(C2)c3ccccc3N4CCC(CC4)C(=O)O
InChIInChI1.03 InChI=1S/C22H30N6O3/c1-2-16-19(20(23)26-22(24)25-16)31-13-14-11-28(12-14)18-6-4-3-5-17(18)27-9-7-15(8-10-27)21(29)30/h3-6,14-15H,2,7-13H2,1H3,(H,29,30)(H4,23,24,25,26)
InChIKeyInChI1.03 HUNFOZYRLCOIAK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155928412