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

C21H25N7O3 — CID 20903900

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

methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate (PubChem CID 20903900) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
• PubChem CID: 20903900
• Molecular Formula: C21H25N7O3
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.20
• IUPAC Name: methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1
• InChI: InChI=1S/C21H25N7O3/c1-26-11-13-27(14-12-26)19-8-7-17-23-24-18(28(17)25-19)9-10-20(29)22-16-5-3-15(4-6-16)21(30)31-2/h3-8H,9-14H2,1-2H3,(H,22,29)
• InChIKey: FUPIHOUASAJOFA-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate (CID 20903900) is methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate.

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

The canonical SMILES for methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1.

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

The InChIKey is FUPIHOUASAJOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-26-11-13-27(14-12-26)19-8-7-17-23-24-18(28(17)25-19)9-10-20(29)22-16-5-3-15(4-6-16)21(30)31-2/h3-8H,9-14H2,1-2H3,(H,22,29).

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

methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate has a molecular weight of 423.48 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 20903900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).