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

C29H37FN6O4 — CID 142692722

IUPAC2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(C)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H37FN6O4/c1-4-39-25(26(37)38)19-21-5-11-24(12-6-21)40-18-17-35(3)28-32-27(31-23-9-7-22(30)8-10-23)33-29(34-28)36-15-13-20(2)14-16-36/h5-12,20,25H,4,13-19H2,1-3H3,(H,37,38)(H,31,32,33,34)
InChIKeyKHDKRRFFQNWAGP-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.54
Rot. Bonds13

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

2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 142692722) has the molecular formula C29H37FN6O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-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-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID142692722
Molecular FormulaC29H37FN6O4
Molecular Weight552.65 g/mol
Exact Mass552.29
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(C)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H37FN6O4/c1-4-39-25(26(37)38)19-21-5-11-24(12-6-21)40-18-17-35(3)28-32-27(31-23-9-7-22(30)8-10-23)33-29(34-28)36-15-13-20(2)14-16-36/h5-12,20,25H,4,13-19H2,1-3H3,(H,37,38)(H,31,32,33,34)
InChIKeyKHDKRRFFQNWAGP-UHFFFAOYSA-N
XLogP4.54
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177582
ethyl 3-[4-[2-[[4-chloro-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoate
CID 142692680
3-[4-[2-[cyclobutylmethyl-[(4-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229525
ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
CID 142692701
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid
CID 23059761
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22231248
2-ethoxy-3-[4-[2-[3-(4-fluorophenoxy)propyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233744
3-[4-[2-[cyclopentyloxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230630
3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233429
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231878
3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692761
3-[4-[2-[2-cyclopentylethyl-(4-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231866

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-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-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 142692722) is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(C)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is KHDKRRFFQNWAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-4-39-25(26(37)38)19-21-5-11-24(12-6-21)40-18-17-35(3)28-32-27(31-23-9-7-22(30)8-10-23)33-29(34-28)36-15-13-20(2)14-16-36/h5-12,20,25H,4,13-19H2,1-3H3,(H,37,38)(H,31,32,33,34).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 552.65 g/mol, XLogP of 4.54, 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-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 142692722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).