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

C29H38FN7O4 — CID 25177582

IUPAC2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCN(CC)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H38FN7O4/c1-4-36-14-16-37(17-15-36)29-33-27(31-23-10-8-22(30)9-11-23)32-28(34-29)35(3)18-19-41-24-12-6-21(7-13-24)20-25(26(38)39)40-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,38,39)(H,31,32,33,34)
InChIKeyNELMHNZRPRNBPC-UHFFFAOYSA-N
MW567.67 g/mol
LogP3.44
Rot. Bonds14

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

2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid (PubChem CID 25177582) has the molecular formula C29H38FN7O4 and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
PubChem CID25177582
Molecular FormulaC29H38FN7O4
Molecular Weight567.67 g/mol
Exact Mass567.30
IUPAC Name2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCN(CC)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H38FN7O4/c1-4-36-14-16-37(17-15-36)29-33-27(31-23-10-8-22(30)9-11-23)32-28(34-29)35(3)18-19-41-24-12-6-21(7-13-24)20-25(26(38)39)40-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,38,39)(H,31,32,33,34)
InChIKeyNELMHNZRPRNBPC-UHFFFAOYSA-N
XLogP3.44
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-[3-(4-fluorophenoxy)propyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233744
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231878
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid
CID 23059761
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-[[4-(dimethylamino)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692753
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233551
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22231248

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 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) is 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCN(CC)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is NELMHNZRPRNBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O4/c1-4-36-14-16-37(17-15-36)29-33-27(31-23-10-8-22(30)9-11-23)32-28(34-29)35(3)18-19-41-24-12-6-21(7-13-24)20-25(26(38)39)40-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,38,39)(H,31,32,33,34).
What are the key properties of 2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 567.67 g/mol, XLogP of 3.44, 14 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-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25177582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).