1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C32H41FN6O6S — CID 129176427

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129176427) has the molecular formula C32H41FN6O6S and a molecular weight of 656.78 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129176427
• Molecular Formula: C32H41FN6O6S
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.28
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCc1cnn(-c2sc3c(c2C)c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)n3C[C@H](OC[C@H](C)O)c2cc(F)ccc2OC)n1
• InChI: InChI=1S/C32H41FN6O6S/c1-7-10-22-16-34-39(35-22)28-20(3)26-27(41)38(32(4,5)30(42)36-13-8-9-14-36)31(43)37(29(26)46-28)17-25(45-18-19(2)40)23-15-21(33)11-12-24(23)44-6/h11-12,15-16,19,25,40H,7-10,13-14,17-18H2,1-6H3/t19-,25-/m0/s1
• InChIKey: MYQBEZSBMOOVME-DFBJGRDBSA-N
• XLogP: 3.71
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129176427) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCCc1cnn(-c2sc3c(c2C)c(=O)n(C(C)(C)C(=O)N2CCCC2)c(=O)n3C[C@H](OC[C@H](C)O)c2cc(F)ccc2OC)n1.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is MYQBEZSBMOOVME-DFBJGRDBSA-N. The full InChI is InChI=1S/C32H41FN6O6S/c1-7-10-22-16-34-39(35-22)28-20(3)26-27(41)38(32(4,5)30(42)36-13-8-9-14-36)31(43)37(29(26)46-28)17-25(45-18-19(2)40)23-15-21(33)11-12-24(23)44-6/h11-12,15-16,19,25,40H,7-10,13-14,17-18H2,1-6H3/t19-,25-/m0/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 656.78 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(4-propyltriazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129176427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).