5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C25H21FN4O4S — CID 135380749

About 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135380749) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
• PubChem CID: 135380749
• Molecular Formula: C25H21FN4O4S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.13
• IUPAC Name: 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
• SMILES: CCOc1cc(-c2cc(NCCc3c(C#N)ccc4c(OC)ccc(F)c34)ncn2)sc1C(=O)O
• InChI: InChI=1S/C25H21FN4O4S/c1-3-34-20-11-21(35-24(20)25(31)32)18-10-22(30-13-29-18)28-9-8-15-14(12-27)4-5-16-19(33-2)7-6-17(26)23(15)16/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: KNMCKLMWFYDLBY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?

The IUPAC name of 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135380749) is 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

What is the SMILES notation for 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?

The canonical SMILES for 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3c(C#N)ccc4c(OC)ccc(F)c34)ncn2)sc1C(=O)O.

What is the InChIKey of 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?

The InChIKey is KNMCKLMWFYDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-3-34-20-11-21(35-24(20)25(31)32)18-10-22(30-13-29-18)28-9-8-15-14(12-27)4-5-16-19(33-2)7-6-17(26)23(15)16/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,31,32)(H,28,29,30).

What are the key properties of 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?

5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135380749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).