2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid

C27H29FN4O5 — CID 156759866

About 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid

2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid (PubChem CID 156759866) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
• PubChem CID: 156759866
• Molecular Formula: C27H29FN4O5
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
• SMILES: CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C27H29FN4O5/c1-5-36-24-13-18(6-8-23(24)37-17(3)27(33)34)21-14-25(31-15-30-21)29-10-11-32-16(2)12-19-22(35-4)9-7-20(28)26(19)32/h6-9,12-15,17H,5,10-11H2,1-4H3,(H,33,34)(H,29,30,31)
• InChIKey: UFFCHCXACNKCMK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

The IUPAC name of 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid (CID 156759866) is 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)ccc1OC(C)C(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

The InChIKey is UFFCHCXACNKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-5-36-24-13-18(6-8-23(24)37-17(3)27(33)34)21-14-25(31-15-30-21)29-10-11-32-16(2)12-19-22(35-4)9-7-20(28)26(19)32/h6-9,12-15,17H,5,10-11H2,1-4H3,(H,33,34)(H,29,30,31).

What are the key properties of 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid has a molecular weight of 508.55 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 156759866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).