2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C20H28N6OS — CID 126938587

About 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126938587) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126938587
• Molecular Formula: C20H28N6OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.20
• IUPAC Name: 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• SMILES: Cc1cnc(NCC2CCCCN2CCn2nc3c(cc2=O)CSCC3)cn1
• InChI: InChI=1S/C20H28N6OS/c1-15-11-22-19(13-21-15)23-12-17-4-2-3-6-25(17)7-8-26-20(27)10-16-14-28-9-5-18(16)24-26/h10-11,13,17H,2-9,12,14H2,1H3,(H,22,23)
• InChIKey: DRJKQEGVCZQSFC-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126938587) is 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1cnc(NCC2CCCCN2CCn2nc3c(cc2=O)CSCC3)cn1.

What is the InChIKey of 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The InChIKey is DRJKQEGVCZQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-15-11-22-19(13-21-15)23-12-17-4-2-3-6-25(17)7-8-26-20(27)10-16-14-28-9-5-18(16)24-26/h10-11,13,17H,2-9,12,14H2,1H3,(H,22,23).

What are the key properties of 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 400.55 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126938587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).