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

C26H24BrF2N3O3S — CID 178136257

About 5-(3-bromo-4-fluorophenyl)-6-(3-cyclopentyl-3-hydroxyprop-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-cyclopentyl-3-hydroxyprop-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136257) has the molecular formula C26H24BrF2N3O3S and a molecular weight of 576.46 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-6-(3-cyclopentyl-3-hydroxyprop-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-cyclopentyl-3-hydroxyprop-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136257
• Molecular Formula: C26H24BrF2N3O3S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 575.07
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-6-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-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#CC(O)C4CCCC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
• InChI: InChI=1S/C26H24BrF2N3O3S/c1-26(29)12-32(13-26)21(34)11-31-14-30-24-23(25(31)35)22(16-6-7-18(28)17(27)10-16)20(36-24)9-8-19(33)15-4-2-3-5-15/h6-7,10,14-15,19,33H,2-5,11-13H2,1H3
• InChIKey: XHOMIKGLBGTIBB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.46
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-cyclopentyl-3-hydroxyprop-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-cyclopentyl-3-hydroxyprop-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 178136257) is 5-(3-bromo-4-fluorophenyl)-6-(3-cyclopentyl-3-hydroxyprop-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-cyclopentyl-3-hydroxyprop-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-cyclopentyl-3-hydroxyprop-1-ynyl)-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#CC(O)C4CCCC4)c(-c4ccc(F)c(Br)c4)c3c2=O)C1.

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

The InChIKey is XHOMIKGLBGTIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF2N3O3S/c1-26(29)12-32(13-26)21(34)11-31-14-30-24-23(25(31)35)22(16-6-7-18(28)17(27)10-16)20(36-24)9-8-19(33)15-4-2-3-5-15/h6-7,10,14-15,19,33H,2-5,11-13H2,1H3.

What are the key properties of 5-(3-bromo-4-fluorophenyl)-6-(3-cyclopentyl-3-hydroxyprop-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-cyclopentyl-3-hydroxyprop-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 576.46 g/mol, XLogP of 4.50, 4 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-cyclopentyl-3-hydroxyprop-1-ynyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).