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

C27H31FN6O6S — CID 129101158

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

3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101158) has the molecular formula C27H31FN6O6S and a molecular weight of 586.65 g/mol. Its IUPAC name is 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101158
• Molecular Formula: C27H31FN6O6S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.20
• IUPAC Name: 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCN1CCCC(n2c(=O)c3c(C)c(-n4nccn4)sc3n(C[C@H](OCCO)c3cc(F)ccc3OC)c2=O)C1=O
• InChI: InChI=1S/C27H31FN6O6S/c1-4-31-11-5-6-19(23(31)36)33-24(37)22-16(2)25(34-29-9-10-30-34)41-26(22)32(27(33)38)15-21(40-13-12-35)18-14-17(28)7-8-20(18)39-3/h7-10,14,19,21,35H,4-6,11-13,15H2,1-3H3/t19?,21-/m0/s1
• InChIKey: LJVVRRUSHCIIDJ-QWAKEFERSA-N
• XLogP: 2.20
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101158) is 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCN1CCCC(n2c(=O)c3c(C)c(-n4nccn4)sc3n(C[C@H](OCCO)c3cc(F)ccc3OC)c2=O)C1=O.

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

The InChIKey is LJVVRRUSHCIIDJ-QWAKEFERSA-N. The full InChI is InChI=1S/C27H31FN6O6S/c1-4-31-11-5-6-19(23(31)36)33-24(37)22-16(2)25(34-29-9-10-30-34)41-26(22)32(27(33)38)15-21(40-13-12-35)18-14-17(28)7-8-20(18)39-3/h7-10,14,19,21,35H,4-6,11-13,15H2,1-3H3/t19?,21-/m0/s1.

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

3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 586.65 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-2-oxopiperidin-3-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).