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

C25H24BrF2N3O3S — CID 178136262

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

5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136262) has the molecular formula C25H24BrF2N3O3S and a molecular weight of 564.45 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136262
• Molecular Formula: C25H24BrF2N3O3S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.07
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CCC(O)(C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1)CC
• InChI: InChI=1S/C25H24BrF2N3O3S/c1-4-25(34,5-2)9-8-18-20(15-6-7-17(27)16(26)10-15)21-22(35-18)29-14-30(23(21)33)11-19(32)31-12-24(3,28)13-31/h6-7,10,14,34H,4-5,11-13H2,1-3H3
• InChIKey: DOMZNHJCQQGGLR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 178136262) is 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CCC(O)(C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1)CC.

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

The InChIKey is DOMZNHJCQQGGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF2N3O3S/c1-4-25(34,5-2)9-8-18-20(15-6-7-17(27)16(26)10-15)21-22(35-18)29-14-30(23(21)33)11-19(32)31-12-24(3,28)13-31/h6-7,10,14,34H,4-5,11-13H2,1-3H3.

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

5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 564.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-fluorophenyl)-6-(3-ethyl-3-hydroxypent-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).