N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C21H27N7O2 — CID 20903861

About N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20903861) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20903861
• Molecular Formula: C21H27N7O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: COc1ccc(CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1
• InChI: InChI=1S/C21H27N7O2/c1-26-11-13-27(14-12-26)20-8-7-18-23-24-19(28(18)25-20)9-10-21(29)22-15-16-3-5-17(30-2)6-4-16/h3-8H,9-15H2,1-2H3,(H,22,29)
• InChIKey: UJZQIRIIHPDKHI-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20903861) is N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is COc1ccc(CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1.

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

The InChIKey is UJZQIRIIHPDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-26-11-13-27(14-12-26)20-8-7-18-23-24-19(28(18)25-20)9-10-21(29)22-15-16-3-5-17(30-2)6-4-16/h3-8H,9-15H2,1-2H3,(H,22,29).

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

N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20903861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).