1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C28H33FN6O6S — CID 129080223

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080223) has the molecular formula C28H33FN6O6S and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129080223
• Molecular Formula: C28H33FN6O6S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C2CCCN(C(C)C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
• InChI: InChI=1S/C28H33FN6O6S/c1-16(2)32-11-5-6-20(24(32)37)34-25(38)23-17(3)26(35-30-9-10-31-35)42-27(23)33(28(34)39)15-22(41-13-12-36)19-14-18(29)7-8-21(19)40-4/h7-10,14,16,20,22,36H,5-6,11-13,15H2,1-4H3
• InChIKey: WMTAQNQUDGWFEE-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080223) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CCCN(C(C)C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is WMTAQNQUDGWFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O6S/c1-16(2)32-11-5-6-20(24(32)37)34-25(38)23-17(3)26(35-30-9-10-31-35)42-27(23)33(28(34)39)15-22(41-13-12-36)19-14-18(29)7-8-21(19)40-4/h7-10,14,16,20,22,36H,5-6,11-13,15H2,1-4H3.

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 600.67 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(2-oxo-1-propan-2-ylpiperidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).