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

C30H36FN5O6S — CID 129182525

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129182525) has the molecular formula C30H36FN5O6S and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129182525
• Molecular Formula: C30H36FN5O6S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCCO[C@@H](Cn1c(=O)n([C@@H](C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C30H36FN5O6S/c1-19-25-27(38)36(20(2)26(37)33-12-5-6-13-33)30(39)34(29(25)43-28(19)35-14-7-11-32-35)18-24(42-16-8-15-40-3)22-17-21(31)9-10-23(22)41-4/h7,9-11,14,17,20,24H,5-6,8,12-13,15-16,18H2,1-4H3/t20-,24-/m0/s1
• InChIKey: YEVJUKLUNJHLAO-RDPSFJRHSA-N
• XLogP: 3.84
• TPSA: 109.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.84
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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129182525) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COCCCO[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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is YEVJUKLUNJHLAO-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H36FN5O6S/c1-19-25-27(38)36(20(2)26(37)33-12-5-6-13-33)30(39)34(29(25)43-28(19)35-14-7-11-32-35)18-24(42-16-8-15-40-3)22-17-21(31)9-10-23(22)41-4/h7,9-11,14,17,20,24H,5-6,8,12-13,15-16,18H2,1-4H3/t20-,24-/m0/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 613.71 g/mol, XLogP of 3.84, 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-(3-methoxypropoxy)ethyl]-5-methyl-3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129182525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).