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

C29H33FN6O5S — CID 158428025

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

1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158428025) has the molecular formula C29H33FN6O5S and a molecular weight of 596.69 g/mol. Its IUPAC name is 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158428025
• Molecular Formula: C29H33FN6O5S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.22
• IUPAC Name: 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCCCC1
• InChI: InChI=1S/C29H33FN6O5S/c1-17-24-26(38)35(21-9-6-12-31-25(21)37)29(39)34(28(24)42-27(17)36-32-13-14-33-36)16-23(41-19-7-4-3-5-8-19)20-15-18(30)10-11-22(20)40-2/h10-11,13-15,19,21,23H,3-9,12,16H2,1-2H3,(H,31,37)/t21-,23+/m1/s1
• InChIKey: XQPMMGPZLSBMSM-GGAORHGYSA-N
• XLogP: 3.80
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 158428025) is 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCCCC1.

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

The InChIKey is XQPMMGPZLSBMSM-GGAORHGYSA-N. The full InChI is InChI=1S/C29H33FN6O5S/c1-17-24-26(38)35(21-9-6-12-31-25(21)37)29(39)34(28(24)42-27(17)36-32-13-14-33-36)16-23(41-19-7-4-3-5-8-19)20-15-18(30)10-11-22(20)40-2/h10-11,13-15,19,21,23H,3-9,12,16H2,1-2H3,(H,31,37)/t21-,23+/m1/s1.

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

1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 596.69 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158428025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).