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

C26H29FN6O6S — CID 129101320

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101320) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101320
• Molecular Formula: C26H29FN6O6S
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-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]2CCCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
• InChI: InChI=1S/C26H29FN6O6S/c1-15-21-23(36)32(18-5-4-10-30(2)22(18)35)26(37)31(25(21)40-24(15)33-28-8-9-29-33)14-20(39-12-11-34)17-13-16(27)6-7-19(17)38-3/h6-9,13,18,20,34H,4-5,10-12,14H2,1-3H3/t18-,20+/m1/s1
• InChIKey: YKQIABFCCPAZMK-QUCCMNQESA-N
• XLogP: 1.81
• TPSA: 133.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	1.81
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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101320) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-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-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-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]2CCCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.

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

The InChIKey is YKQIABFCCPAZMK-QUCCMNQESA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-15-21-23(36)32(18-5-4-10-30(2)22(18)35)26(37)31(25(21)40-24(15)33-28-8-9-29-33)14-20(39-12-11-34)17-13-16(27)6-7-19(17)38-3/h6-9,13,18,20,34H,4-5,10-12,14H2,1-3H3/t18-,20+/m1/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 572.62 g/mol, XLogP of 1.81, 9 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-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopiperidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).