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

C25H20BrF2N5O3S — CID 178136289

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 178136289) has the molecular formula C25H20BrF2N5O3S and a molecular weight of 588.43 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]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-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 178136289
• Molecular Formula: C25H20BrF2N5O3S
• Molecular Weight: 588.43 g/mol
• Exact Mass: 587.04
• IUPAC Name: 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccn(CC#Cc2sc3ncn(CC(=O)N4CC(C)(F)C4)c(=O)c3c2-c2ccc(F)c(Br)c2)n1
• InChI: InChI=1S/C25H20BrF2N5O3S/c1-25(28)12-32(13-25)20(34)11-31-14-29-23-22(24(31)35)21(15-5-6-17(27)16(26)10-15)18(37-23)4-3-8-33-9-7-19(30-33)36-2/h5-7,9-10,14H,8,11-13H2,1-2H3
• InChIKey: CMTGZRWSGGYHTQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 82.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]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-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one (CID 178136289) is 5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]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-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]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-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one is COc1ccn(CC#Cc2sc3ncn(CC(=O)N4CC(C)(F)C4)c(=O)c3c2-c2ccc(F)c(Br)c2)n1.

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

The InChIKey is CMTGZRWSGGYHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF2N5O3S/c1-25(28)12-32(13-25)20(34)11-31-14-29-23-22(24(31)35)21(15-5-6-17(27)16(26)10-15)18(37-23)4-3-8-33-9-7-19(30-33)36-2/h5-7,9-10,14H,8,11-13H2,1-2H3.

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

5-(3-bromo-4-fluorophenyl)-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 588.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-[3-(3-methoxypyrazol-1-yl)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178136289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).