2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde

C19H24F2N6O3 — CID 177031096

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde (PubChem CID 177031096) has the molecular formula C19H24F2N6O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde
• PubChem CID: 177031096
• Molecular Formula: C19H24F2N6O3
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.19
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde
• SMILES: CCc1c(N2CCN(C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1C(F)(F)C=O
• InChI: InChI=1S/C19H24F2N6O3/c1-3-14-15(25-8-6-24(2)7-9-25)17(29)27-18(26(14)19(20,21)12-28)22-16(23-27)13-4-10-30-11-5-13/h4,12H,3,5-11H2,1-2H3
• InChIKey: QKKRZQFHVDPKKS-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 84.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde (CID 177031096) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde is CCc1c(N2CCN(C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1C(F)(F)C=O.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde?

The InChIKey is QKKRZQFHVDPKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O3/c1-3-14-15(25-8-6-24(2)7-9-25)17(29)27-18(26(14)19(20,21)12-28)22-16(23-27)13-4-10-30-11-5-13/h4,12H,3,5-11H2,1-2H3.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde has a molecular weight of 422.44 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde is sourced from PubChem (CID 177031096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).