4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one

C₂₃H₂₃FN₈O₂ — CID 139367507

About 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one

4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one (PubChem CID 139367507) has the molecular formula C₂₃H₂₃FN₈O₂ and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one
• PubChem CID: 139367507
• Molecular Formula: C₂₃H₂₃FN₈O₂
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.19
• IUPAC Name: 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one
• SMILES: CC(=O)N1CCN(c2cc(F)nc(N3CCc4nc(-c5ncccn5)ncc4C3C)c2)C(=O)C1
• InChI: InChI=1S/C23H23FN8O2/c1-14-17-12-27-23(22-25-5-3-6-26-22)28-18(17)4-7-31(14)20-11-16(10-19(24)29-20)32-9-8-30(15(2)33)13-21(32)34/h3,5-6,10-12,14H,4,7-9,13H2,1-2H3
• InChIKey: CJZSASGARKBQCG-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 108.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one?

The IUPAC name of 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one (CID 139367507) is 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one.

What is the SMILES notation for 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one?

The canonical SMILES for 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one is CC(=O)N1CCN(c2cc(F)nc(N3CCc4nc(-c5ncccn5)ncc4C3C)c2)C(=O)C1.

What is the InChIKey of 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one?

The InChIKey is CJZSASGARKBQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-14-17-12-27-23(22-25-5-3-6-26-22)28-18(17)4-7-31(14)20-11-16(10-19(24)29-20)32-9-8-30(15(2)33)13-21(32)34/h3,5-6,10-12,14H,4,7-9,13H2,1-2H3.

What are the key properties of 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one?

4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one has a molecular weight of 462.49 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]piperazin-2-one is sourced from PubChem (CID 139367507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139367507 — identifiers, structure, computed properties (public domain)

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