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

C24H21BrF2N4O3S — CID 178136199

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

6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136199) has the molecular formula C24H21BrF2N4O3S and a molecular weight of 563.42 g/mol. Its IUPAC name is 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136199
• Molecular Formula: C24H21BrF2N4O3S
• Molecular Weight: 563.42 g/mol
• Exact Mass: 562.05
• IUPAC Name: 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(N)CCOC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C24H21BrF2N4O3S/c1-23(27)10-31(11-23)18(32)9-30-13-29-21-20(22(30)33)19(14-2-3-16(26)15(25)8-14)17(35-21)4-5-24(28)6-7-34-12-24/h2-3,8,13H,6-7,9-12,28H2,1H3
• InChIKey: JPSOQIQQQIVUPV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
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 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 178136199) is 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3sc(C#CC4(N)CCOC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1.

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

The InChIKey is JPSOQIQQQIVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O3S/c1-23(27)10-31(11-23)18(32)9-30-13-29-21-20(22(30)33)19(14-2-3-16(26)15(25)8-14)17(35-21)4-5-24(28)6-7-34-12-24/h2-3,8,13H,6-7,9-12,28H2,1H3.

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

6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 563.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-aminooxolan-3-yl)ethynyl]-5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).