2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

C26H27FN6O5S — CID 129165144

About 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 129165144) has the molecular formula C26H27FN6O5S and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• PubChem CID: 129165144
• Molecular Formula: C26H27FN6O5S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N
• InChI: InChI=1S/C26H27FN6O5S/c1-15-20-21(34)33(26(2,3)24(29)35)25(36)31(23(20)39-22(15)32-11-6-10-30-32)14-19(38-12-5-9-28)17-13-16(27)7-8-18(17)37-4/h6-8,10-11,13,19H,5,12,14H2,1-4H3,(H2,29,35)
• InChIKey: NWELSDIBJITGFS-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 147.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The IUPAC name of 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (CID 129165144) is 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The canonical SMILES for 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N.

What is the InChIKey of 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The InChIKey is NWELSDIBJITGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O5S/c1-15-20-21(34)33(26(2,3)24(29)35)25(36)31(23(20)39-22(15)32-11-6-10-30-32)14-19(38-12-5-9-28)17-13-16(27)7-8-18(17)37-4/h6-8,10-11,13,19H,5,12,14H2,1-4H3,(H2,29,35).

What are the key properties of 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 554.60 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 129165144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).