2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid

C26H24FN5O5 — CID 135333737

About 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid

2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid (PubChem CID 135333737) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 135333737
• Molecular Formula: C26H24FN5O5
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1OCC(=O)O
• InChI: InChI=1S/C26H24FN5O5/c1-3-36-23-10-16(4-6-22(23)37-14-25(33)34)20-12-24(31-15-30-20)29-8-9-32-17(13-28)11-18-21(35-2)7-5-19(27)26(18)32/h4-7,10-12,15H,3,8-9,14H2,1-2H3,(H,33,34)(H,29,30,31)
• InChIKey: MZMWOGXUEISJFB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid (CID 135333737) is 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

The InChIKey is MZMWOGXUEISJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-3-36-23-10-16(4-6-22(23)37-14-25(33)34)20-12-24(31-15-30-20)29-8-9-32-17(13-28)11-18-21(35-2)7-5-19(27)26(18)32/h4-7,10-12,15H,3,8-9,14H2,1-2H3,(H,33,34)(H,29,30,31).

What are the key properties of 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid?

2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 505.51 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 135333737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).