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

C29H34FN5O6S — CID 129165156

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-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-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129165156) has the molecular formula C29H34FN5O6S and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-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-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129165156
• Molecular Formula: C29H34FN5O6S
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.22
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n([C@H](C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C29H34FN5O6S/c1-18-24-26(37)35(19(2)25(36)32-11-5-6-12-32)29(38)33(28(24)42-27(18)34-13-7-10-31-34)17-23(41-15-14-39-3)21-16-20(30)8-9-22(21)40-4/h7-10,13,16,19,23H,5-6,11-12,14-15,17H2,1-4H3/t19-,23+/m1/s1
• InChIKey: ALFGPVSNMWCCGO-XXBNENTESA-N
• XLogP: 3.45
• TPSA: 109.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
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-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-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-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129165156) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-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-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-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-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n([C@H](C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC.

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

The InChIKey is ALFGPVSNMWCCGO-XXBNENTESA-N. The full InChI is InChI=1S/C29H34FN5O6S/c1-18-24-26(37)35(19(2)25(36)32-11-5-6-12-32)29(38)33(28(24)42-27(18)34-13-7-10-31-34)17-23(41-15-14-39-3)21-16-20(30)8-9-22(21)40-4/h7-10,13,16,19,23H,5-6,11-12,14-15,17H2,1-4H3/t19-,23+/m1/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-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-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 599.69 g/mol, XLogP of 3.45, 11 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-(2-methoxyethoxy)ethyl]-5-methyl-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129165156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).