1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C25H27FN6O5S — CID 129155503

About 1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129155503) has the molecular formula C25H27FN6O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-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-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129155503
• Molecular Formula: C25H27FN6O5S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1C
• InChI: InChI=1S/C25H27FN6O5S/c1-14-4-5-16(26)12-17(14)19(37-11-10-36-3)13-30-24-20(15(2)23(38-24)32-28-8-9-29-32)22(34)31(25(30)35)18-6-7-27-21(18)33/h4-5,8-9,12,18-19H,6-7,10-11,13H2,1-3H3,(H,27,33)/t18-,19+/m1/s1
• InChIKey: FDBCSTTYNDJOET-MOPGFXCFSA-N
• XLogP: 2.03
• 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	2.03
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 1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-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-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129155503) is 1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-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-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-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-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1C.

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

The InChIKey is FDBCSTTYNDJOET-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27FN6O5S/c1-14-4-5-16(26)12-17(14)19(37-11-10-36-3)13-30-24-20(15(2)23(38-24)32-28-8-9-29-32)22(34)31(25(30)35)18-6-7-27-21(18)33/h4-5,8-9,12,18-19H,6-7,10-11,13H2,1-3H3,(H,27,33)/t18-,19+/m1/s1.

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

1-[(2R)-2-(5-fluoro-2-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-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 2.03, 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-methylphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129155503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).