2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid

C25H24FN3O2S — CID 135382049

About 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid

2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (PubChem CID 135382049) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
• PubChem CID: 135382049
• Molecular Formula: C25H24FN3O2S
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.16
• IUPAC Name: 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
• SMILES: CCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1CC(=O)O
• InChI: InChI=1S/C25H24FN3O2S/c1-2-3-17-12-19(5-4-18(17)13-24(30)31)22-14-23(29-15-28-22)27-8-6-16-10-20-7-9-32-25(20)21(26)11-16/h4-5,7,9-12,14-15H,2-3,6,8,13H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: HUHOWRUPSMRWRA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?

The IUPAC name of 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (CID 135382049) is 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?

The canonical SMILES for 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is CCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1CC(=O)O.

What is the InChIKey of 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?

The InChIKey is HUHOWRUPSMRWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-2-3-17-12-19(5-4-18(17)13-24(30)31)22-14-23(29-15-28-22)27-8-6-16-10-20-7-9-32-25(20)21(26)11-16/h4-5,7,9-12,14-15H,2-3,6,8,13H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?

2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid has a molecular weight of 449.55 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is sourced from PubChem (CID 135382049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).