1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone

C24H25FN4O3S — CID 135333170

About 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone

1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone (PubChem CID 135333170) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 135333170
• Molecular Formula: C24H25FN4O3S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.16
• IUPAC Name: 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone
• SMILES: CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1C(C)=O
• InChI: InChI=1S/C24H25FN4O3S/c1-5-32-20-12-21(33-24(20)15(3)30)18-11-22(28-13-27-18)26-8-9-29-14(2)10-16-19(31-4)7-6-17(25)23(16)29/h6-7,10-13H,5,8-9H2,1-4H3,(H,26,27,28)
• InChIKey: ROFLILYYXXRXKC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone (CID 135333170) is 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1C(C)=O.

What is the InChIKey of 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is ROFLILYYXXRXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-5-32-20-12-21(33-24(20)15(3)30)18-11-22(28-13-27-18)26-8-9-29-14(2)10-16-19(31-4)7-6-17(25)23(16)29/h6-7,10-13H,5,8-9H2,1-4H3,(H,26,27,28).

What are the key properties of 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 468.55 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 135333170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).