[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane

C21H29F2N7OS — CID 162574135

About [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane

[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane (PubChem CID 162574135) has the molecular formula C21H29F2N7OS and a molecular weight of 465.57 g/mol. Its IUPAC name is [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane.

Molecular Properties

• Compound Name: [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane
• PubChem CID: 162574135
• Molecular Formula: C21H29F2N7OS
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.21
• IUPAC Name: [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane
• SMILES: CC1C(CN=S(C)(C)(C)O)CCCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
• InChI: InChI=1S/C21H29F2N7OS/c1-14-15(11-27-32(2,3,4)31)6-5-9-29(14)20-10-17(25-13-26-20)18-12-24-19-8-7-16(21(22)23)28-30(18)19/h7-8,10,12-15,21H,5-6,9,11H2,1-4H3,(H,27,31)
• InChIKey: KAYXNAUCMADOMU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane?

The IUPAC name of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane (CID 162574135) is [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane.

What is the SMILES notation for [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane?

The canonical SMILES for [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane is CC1C(CN=S(C)(C)(C)O)CCCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.

What is the InChIKey of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane?

The InChIKey is KAYXNAUCMADOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N7OS/c1-14-15(11-27-32(2,3,4)31)6-5-9-29(14)20-10-17(25-13-26-20)18-12-24-19-8-7-16(21(22)23)28-30(18)19/h7-8,10,12-15,21H,5-6,9,11H2,1-4H3,(H,27,31).

What are the key properties of [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane?

[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane has a molecular weight of 465.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane is sourced from PubChem (CID 162574135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).