(2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H30FN5O5 — CID 25177812

IUPAC(2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC3CC3)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C26H30FN5O5/c1-3-35-22(23(33)34)16-17-4-10-20(11-5-17)36-15-14-32(2)25-29-24(28-19-8-9-19)30-26(31-25)37-21-12-6-18(27)7-13-21/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3,(H,33,34)(H,28,29,30,31)/t22-/m0/s1
InChIKeyPWJCFIYEZPLZJH-QFIPXVFZSA-N
MW511.55 g/mol
LogP3.92
Rot. Bonds14

About (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 25177812) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID25177812
Molecular FormulaC26H30FN5O5
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name(2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC3CC3)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C26H30FN5O5/c1-3-35-22(23(33)34)16-17-4-10-20(11-5-17)36-15-14-32(2)25-29-24(28-19-8-9-19)30-26(31-25)37-21-12-6-18(27)7-13-21/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3,(H,33,34)(H,28,29,30,31)/t22-/m0/s1
InChIKeyPWJCFIYEZPLZJH-QFIPXVFZSA-N
XLogP3.92
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 25177812) is (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCN(C)c2nc(NC3CC3)nc(Oc3ccc(F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is PWJCFIYEZPLZJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-3-35-22(23(33)34)16-17-4-10-20(11-5-17)36-15-14-32(2)25-29-24(28-19-8-9-19)30-26(31-25)37-21-12-6-18(27)7-13-21/h4-7,10-13,19,22H,3,8-9,14-16H2,1-2H3,(H,33,34)(H,28,29,30,31)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 511.55 g/mol, XLogP of 3.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25177812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).