ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate

C22H27N7O3 — CID 20903855

About ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate

ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate (PubChem CID 20903855) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
• PubChem CID: 20903855
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)c1
• InChI: InChI=1S/C22H27N7O3/c1-3-32-22(31)16-5-4-6-17(15-16)23-21(30)10-9-19-25-24-18-7-8-20(26-29(18)19)28-13-11-27(2)12-14-28/h4-8,15H,3,9-14H2,1-2H3,(H,23,30)
• InChIKey: WQLZLFQOZRGARF-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

The IUPAC name of ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate (CID 20903855) is ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

The canonical SMILES for ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)c1.

What is the InChIKey of ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

The InChIKey is WQLZLFQOZRGARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-3-32-22(31)16-5-4-6-17(15-16)23-21(30)10-9-19-25-24-18-7-8-20(26-29(18)19)28-13-11-27(2)12-14-28/h4-8,15H,3,9-14H2,1-2H3,(H,23,30).

What are the key properties of ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 20903855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).