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

C27H33FN6O4 — CID 25177417

IUPAC2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33FN6O4/c1-3-37-23(24(35)36)18-19-6-12-22(13-7-19)38-17-16-33(2)26-30-25(29-21-10-8-20(28)9-11-21)31-27(32-26)34-14-4-5-15-34/h6-13,23H,3-5,14-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKeyLFCKKYCHUZOBDC-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.90
Rot. Bonds13

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

2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177417) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177417
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33FN6O4/c1-3-37-23(24(35)36)18-19-6-12-22(13-7-19)38-17-16-33(2)26-30-25(29-21-10-8-20(28)9-11-21)31-27(32-26)34-14-4-5-15-34/h6-13,23H,3-5,14-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKeyLFCKKYCHUZOBDC-UHFFFAOYSA-N
XLogP3.90
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-{2-[3-(2,4-difluorophenyl)-1-heptylureido]ethoxy}phenyl)-2-ethoxypropionic Acid
CID 9870844
2-[[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylacetic acid
CID 11167854
[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate
CID 11306501
2-[[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 11306812
2-Cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 11318045
(2R)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 12001791
(2S)-3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 12001792
3-[4-[2-[(3,4-Difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229432
2-Ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229453
3-[4-[2-[4-Cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229512
2-Ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229531
2-Ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22229536

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 25177417) is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is LFCKKYCHUZOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-3-37-23(24(35)36)18-19-6-12-22(13-7-19)38-17-16-33(2)26-30-25(29-21-10-8-20(28)9-11-21)31-27(32-26)34-14-4-5-15-34/h6-13,23H,3-5,14-18H2,1-2H3,(H,35,36)(H,29,30,31,32).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 524.60 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).