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

C25H31FN6O5 — CID 25177580

IUPAC2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(NCCO)nc(Nc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H31FN6O5/c1-3-36-21(22(34)35)16-17-4-10-20(11-5-17)37-15-13-32(2)25-30-23(27-12-14-33)29-24(31-25)28-19-8-6-18(26)7-9-19/h4-11,21,33H,3,12-16H2,1-2H3,(H,34,35)(H2,27,28,29,30,31)
InChIKeyGBNURAJFQSBCMF-UHFFFAOYSA-N
MW514.56 g/mol
LogP2.71
Rot. Bonds15

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

2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177580) has the molecular formula C25H31FN6O5 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177580
Molecular FormulaC25H31FN6O5
Molecular Weight514.56 g/mol
Exact Mass514.23
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(NCCO)nc(Nc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H31FN6O5/c1-3-36-21(22(34)35)16-17-4-10-20(11-5-17)37-15-13-32(2)25-30-23(27-12-14-33)29-24(31-25)28-19-8-6-18(26)7-9-19/h4-11,21,33H,3,12-16H2,1-2H3,(H,34,35)(H2,27,28,29,30,31)
InChIKeyGBNURAJFQSBCMF-UHFFFAOYSA-N
XLogP2.71
TPSA141.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 52.71
H-Bond Donors ≤ 54
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-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 25177580) is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(NCCO)nc(Nc3ccc(F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is GBNURAJFQSBCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O5/c1-3-36-21(22(34)35)16-17-4-10-20(11-5-17)37-15-13-32(2)25-30-23(27-12-14-33)29-24(31-25)28-19-8-6-18(26)7-9-19/h4-11,21,33H,3,12-16H2,1-2H3,(H,34,35)(H2,27,28,29,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 514.56 g/mol, XLogP of 2.71, 15 rotatable bonds, 4 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-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).