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

C26H33FN6O4 — CID 25177494

IUPAC2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC(C)C)n2)cc1)C(=O)O
InChIInChI=1S/C26H33FN6O4/c1-5-36-22(23(34)35)16-18-6-12-21(13-7-18)37-15-14-33(4)26-31-24(28-17(2)3)30-25(32-26)29-20-10-8-19(27)9-11-20/h6-13,17,22H,5,14-16H2,1-4H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyASYJNZVDYPYUTA-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.12
Rot. Bonds14

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

2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177494) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177494
Molecular FormulaC26H33FN6O4
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC(C)C)n2)cc1)C(=O)O
InChIInChI=1S/C26H33FN6O4/c1-5-36-22(23(34)35)16-18-6-12-21(13-7-18)37-15-14-33(4)26-31-24(28-17(2)3)30-25(32-26)29-20-10-8-19(27)9-11-20/h6-13,17,22H,5,14-16H2,1-4H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyASYJNZVDYPYUTA-UHFFFAOYSA-N
XLogP4.12
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 25177494) is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-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-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC(C)C)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is ASYJNZVDYPYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-5-36-22(23(34)35)16-18-6-12-21(13-7-18)37-15-14-33(4)26-31-24(28-17(2)3)30-25(32-26)29-20-10-8-19(27)9-11-20/h6-13,17,22H,5,14-16H2,1-4H3,(H,34,35)(H2,28,29,30,31,32).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 512.59 g/mol, XLogP of 4.12, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).