1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C25H27FN6O5S — CID 159763021

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 159763021) has the molecular formula C25H27FN6O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159763021
• Molecular Formula: C25H27FN6O5S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCO[C@@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C25H27FN6O5S/c1-4-11-37-19(16-12-15(26)5-6-18(16)36-3)13-30-24-20(14(2)23(38-24)32-28-9-10-29-32)22(34)31(25(30)35)17-7-8-27-21(17)33/h5-6,9-10,12,17,19H,4,7-8,11,13H2,1-3H3,(H,27,33)/t17-,19-/m0/s1
• InChIKey: ZNQBGXFZNAMOLZ-HKUYNNGSSA-N
• XLogP: 2.49
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 159763021) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCCO[C@@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.

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

The InChIKey is ZNQBGXFZNAMOLZ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H27FN6O5S/c1-4-11-37-19(16-12-15(26)5-6-18(16)36-3)13-30-24-20(14(2)23(38-24)32-28-9-10-29-32)22(34)31(25(30)35)17-7-8-27-21(17)33/h5-6,9-10,12,17,19H,4,7-8,11,13H2,1-3H3,(H,27,33)/t17-,19-/m0/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 542.59 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propoxyethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159763021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).