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

C26H20BrF2N5O2S — CID 178136249

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136249) has the molecular formula C26H20BrF2N5O2S and a molecular weight of 584.45 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(1-pyrazol-1-ylcyclopropyl)ethynyl]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-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136249
• Molecular Formula: C26H20BrF2N5O2S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.05
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(n5cccn5)CC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C26H20BrF2N5O2S/c1-25(29)13-33(14-25)20(35)12-32-15-30-23-22(24(32)36)21(16-3-4-18(28)17(27)11-16)19(37-23)5-6-26(7-8-26)34-10-2-9-31-34/h2-4,9-11,15H,7-8,12-14H2,1H3
• InChIKey: VUGGAOVDBFQRFK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	4.33
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-(1-pyrazol-1-ylcyclopropyl)ethynyl]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-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one (CID 178136249) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(1-pyrazol-1-ylcyclopropyl)ethynyl]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-(1-pyrazol-1-ylcyclopropyl)ethynyl]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-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(n5cccn5)CC4)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-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is VUGGAOVDBFQRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2N5O2S/c1-25(29)13-33(14-25)20(35)12-32-15-30-23-22(24(32)36)21(16-3-4-18(28)17(27)11-16)19(37-23)5-6-26(7-8-26)34-10-2-9-31-34/h2-4,9-11,15H,7-8,12-14H2,1H3.

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[2-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 584.45 g/mol, XLogP of 4.33, 4 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-(1-pyrazol-1-ylcyclopropyl)ethynyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).