2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid

C28H35FN6O5 — CID 25177578

IUPAC2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(O)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H35FN6O5/c1-3-39-24(25(37)38)18-19-4-10-23(11-5-19)40-17-16-34(2)27-31-26(30-21-8-6-20(29)7-9-21)32-28(33-27)35-14-12-22(36)13-15-35/h4-11,22,24,36H,3,12-18H2,1-2H3,(H,37,38)(H,30,31,32,33)
InChIKeyJOSIEOJTUNLNHI-UHFFFAOYSA-N
MW554.62 g/mol
LogP3.26
Rot. Bonds13

About 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177578) has the molecular formula C28H35FN6O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177578
Molecular FormulaC28H35FN6O5
Molecular Weight554.62 g/mol
Exact Mass554.27
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(O)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H35FN6O5/c1-3-39-24(25(37)38)18-19-4-10-23(11-5-19)40-17-16-34(2)27-31-26(30-21-8-6-20(29)7-9-21)32-28(33-27)35-14-12-22(36)13-15-35/h4-11,22,24,36H,3,12-18H2,1-2H3,(H,37,38)(H,30,31,32,33)
InChIKeyJOSIEOJTUNLNHI-UHFFFAOYSA-N
XLogP3.26
TPSA133.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 25177578) is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(O)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is JOSIEOJTUNLNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O5/c1-3-39-24(25(37)38)18-19-4-10-23(11-5-19)40-17-16-34(2)27-31-26(30-21-8-6-20(29)7-9-21)32-28(33-27)35-14-12-22(36)13-15-35/h4-11,22,24,36H,3,12-18H2,1-2H3,(H,37,38)(H,30,31,32,33).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 554.62 g/mol, XLogP of 3.26, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).