3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H33N7 — CID 126912029

About 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 126912029) has the molecular formula C20H33N7 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 126912029
• Molecular Formula: C20H33N7
• Molecular Weight: 371.53 g/mol
• Exact Mass: 371.28
• IUPAC Name: 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: CN(C)c1ccc2nnc(C3CCN(CCN4CCCCCC4)CC3)n2n1
• InChI: InChI=1S/C20H33N7/c1-24(2)19-8-7-18-21-22-20(27(18)23-19)17-9-13-26(14-10-17)16-15-25-11-5-3-4-6-12-25/h7-8,17H,3-6,9-16H2,1-2H3
• InChIKey: QYZPMDBARPAHFD-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 52.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 126912029) is 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(C)c1ccc2nnc(C3CCN(CCN4CCCCCC4)CC3)n2n1.

What is the InChIKey of 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is QYZPMDBARPAHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7/c1-24(2)19-8-7-18-21-22-20(27(18)23-19)17-9-13-26(14-10-17)16-15-25-11-5-3-4-6-12-25/h7-8,17H,3-6,9-16H2,1-2H3.

What are the key properties of 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 371.53 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 126912029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).