1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C33H43FN6O5S — CID 129179425

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129179425) has the molecular formula C33H43FN6O5S and a molecular weight of 654.81 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-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-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129179425
• Molecular Formula: C33H43FN6O5S
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.30
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCC(CC)O[C@@H](Cn1c(=O)n(C(C)(CC)C(=O)N2CCCCC2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C33H43FN6O5S/c1-7-23(8-2)45-26(24-19-22(34)13-14-25(24)44-6)20-38-30-27(21(4)29(46-30)40-35-15-16-36-40)28(41)39(32(38)43)33(5,9-3)31(42)37-17-11-10-12-18-37/h13-16,19,23,26H,7-12,17-18,20H2,1-6H3/t26-,33?/m0/s1
• InChIKey: CJQROIZEJVRBDN-AYTRYJACSA-N
• XLogP: 5.35
• TPSA: 113.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-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-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129179425) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-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-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-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-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCC(CC)O[C@@H](Cn1c(=O)n(C(C)(CC)C(=O)N2CCCCC2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is CJQROIZEJVRBDN-AYTRYJACSA-N. The full InChI is InChI=1S/C33H43FN6O5S/c1-7-23(8-2)45-26(24-19-22(34)13-14-25(24)44-6)20-38-30-27(21(4)29(46-30)40-35-15-16-36-40)28(41)39(32(38)43)33(5,9-3)31(42)37-17-11-10-12-18-37/h13-16,19,23,26H,7-12,17-18,20H2,1-6H3/t26-,33?/m0/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 654.81 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 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-pentan-3-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129179425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).