N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide

C23H20ClFN4O2S — CID 137301970

About N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 137301970) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
• PubChem CID: 137301970
• Molecular Formula: C23H20ClFN4O2S
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.10
• IUPAC Name: N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1F
• InChI: InChI=1S/C23H20ClFN4O2S/c1-12(2)23(31)27-10-14-6-7-15(24)20(21(14)25)22-28-16(9-18(30)29-22)17-11-26-19(32-17)8-5-13-3-4-13/h6-7,9,11-13H,3-4,10H2,1-2H3,(H,27,31)(H,28,29,30)
• InChIKey: VKVQOGCWDUBMQD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (CID 137301970) is N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1F.

What is the InChIKey of N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?

The InChIKey is VKVQOGCWDUBMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-12(2)23(31)27-10-14-6-7-15(24)20(21(14)25)22-28-16(9-18(30)29-22)17-11-26-19(32-17)8-5-13-3-4-13/h6-7,9,11-13H,3-4,10H2,1-2H3,(H,27,31)(H,28,29,30).

What are the key properties of N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?

N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 470.96 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).