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

C27H33FN6O5 — CID 25177492

IUPAC2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33FN6O5/c1-3-38-23(24(35)36)18-19-4-10-22(11-5-19)39-17-12-33(2)26-30-25(29-21-8-6-20(28)7-9-21)31-27(32-26)34-13-15-37-16-14-34/h4-11,23H,3,12-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKeyPYRVHRBGCXHCTN-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.14
Rot. Bonds13

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

2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177492) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177492
Molecular FormulaC27H33FN6O5
Molecular Weight540.60 g/mol
Exact Mass540.25
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33FN6O5/c1-3-38-23(24(35)36)18-19-4-10-22(11-5-19)39-17-12-33(2)26-30-25(29-21-8-6-20(28)7-9-21)31-27(32-26)34-13-15-37-16-14-34/h4-11,23H,3,12-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKeyPYRVHRBGCXHCTN-UHFFFAOYSA-N
XLogP3.14
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-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

Methyl 2-amino-3-[4-[[4-chloro-6-[4-(3-oxomorpholin-4-yl)anilino]-1,3,5-triazin-2-yl]oxy]phenyl]propanoate
CID 145951126
Methyl 4-{6-[(2,4-difluorophenyl)amino]-4-morpholin-4-yl-1,3,5-triazin-2-yloxy}benzoate
CID 1500628
3-(4-{2-[3-(2,4-difluorophenyl)-1-heptylureido]ethoxy}phenyl)-2-ethoxypropionic Acid
CID 9870844
(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-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229520
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
2-Ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22229560

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (CID 25177492) is 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-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-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is PYRVHRBGCXHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-3-38-23(24(35)36)18-19-4-10-22(11-5-19)39-17-12-33(2)26-30-25(29-21-8-6-20(28)7-9-21)31-27(32-26)34-13-15-37-16-14-34/h4-11,23H,3,12-18H2,1-2H3,(H,35,36)(H,29,30,31,32).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 540.60 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 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-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).