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

C25H26ClFN4O2 — CID 155883450

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

N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883450) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883450
• Molecular Formula: C25H26ClFN4O2
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1Cl
• InChI: InChI=1S/C25H26ClFN4O2/c1-14(2)25(33)29-13-17-8-9-18(27)22(23(17)26)24-30-20(11-21(32)31-24)19-10-7-16(12-28-19)6-5-15-3-4-15/h7-10,12,14-15,20,24,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: ZJCMCHYYDGVKGF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (CID 155883450) is N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.

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

The canonical SMILES for N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1Cl.

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

The InChIKey is ZJCMCHYYDGVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-14(2)25(33)29-13-17-8-9-18(27)22(23(17)26)24-30-20(11-21(32)31-24)19-10-7-16(12-28-19)6-5-15-3-4-15/h7-10,12,14-15,20,24,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32).

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

N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 468.96 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).