1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C28H32FN5O6S — CID 129182370

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129182370) has the molecular formula C28H32FN5O6S and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[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-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129182370
• Molecular Formula: C28H32FN5O6S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.21
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO
• InChI: InChI=1S/C28H32FN5O6S/c1-17-23-25(37)34(18(2)24(36)31-10-4-5-11-31)28(38)32(27(23)41-26(17)33-12-6-9-30-33)16-22(40-14-13-35)20-15-19(29)7-8-21(20)39-3/h6-9,12,15,18,22,35H,4-5,10-11,13-14,16H2,1-3H3/t18?,22-/m0/s1
• InChIKey: SDHLGUFXMSAMOX-YSYXNDDBSA-N
• XLogP: 2.80
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	2.80
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-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[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-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129182370) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[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-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[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-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is SDHLGUFXMSAMOX-YSYXNDDBSA-N. The full InChI is InChI=1S/C28H32FN5O6S/c1-17-23-25(37)34(18(2)24(36)31-10-4-5-11-31)28(38)32(27(23)41-26(17)33-12-6-9-30-33)16-22(40-14-13-35)20-15-19(29)7-8-21(20)39-3/h6-9,12,15,18,22,35H,4-5,10-11,13-14,16H2,1-3H3/t18?,22-/m0/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 585.66 g/mol, XLogP of 2.80, 10 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-(2-hydroxyethoxy)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129182370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).