5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one

C24H16BrF2N5O2S — CID 178136297

About 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136297) has the molecular formula C24H16BrF2N5O2S and a molecular weight of 556.39 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136297
• Molecular Formula: C24H16BrF2N5O2S
• Molecular Weight: 556.39 g/mol
• Exact Mass: 555.02
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#Cc4cnccn4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C24H16BrF2N5O2S/c1-24(27)11-32(12-24)19(33)10-31-13-30-22-21(23(31)34)20(14-2-4-17(26)16(25)8-14)18(35-22)5-3-15-9-28-6-7-29-15/h2,4,6-9,13H,10-12H2,1H3
• InChIKey: CQWXPQBIPWQMRY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 80.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.39
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one (CID 178136297) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#Cc4cnccn4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1.

What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is CQWXPQBIPWQMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF2N5O2S/c1-24(27)11-32(12-24)19(33)10-31-13-30-22-21(23(31)34)20(14-2-4-17(26)16(25)8-14)18(35-22)5-3-15-9-28-6-7-29-15/h2,4,6-9,13H,10-12H2,1H3.

What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one?

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 556.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-pyrazin-2-ylethynyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).