N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide

C20H25F2N7O2S — CID 139357919

About N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide (PubChem CID 139357919) has the molecular formula C20H25F2N7O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide
• PubChem CID: 139357919
• Molecular Formula: C20H25F2N7O2S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide
• SMILES: CC1CC(C)(O)C(CNS(C)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
• InChI: InChI=1S/C20H25F2N7O2S/c1-12-7-20(2,30)13(8-26-32(3)31)10-28(12)18-6-15(24-11-25-18)16-9-23-17-5-4-14(19(21)22)27-29(16)17/h4-6,9,11-13,19,26,30H,7-8,10H2,1-3H3
• InChIKey: TVVFVBURRSHENO-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 108.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide?

The IUPAC name of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide (CID 139357919) is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide.

What is the SMILES notation for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide?

The canonical SMILES for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide is CC1CC(C)(O)C(CNS(C)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.

What is the InChIKey of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide?

The InChIKey is TVVFVBURRSHENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O2S/c1-12-7-20(2,30)13(8-26-32(3)31)10-28(12)18-6-15(24-11-25-18)16-9-23-17-5-4-14(19(21)22)27-29(16)17/h4-6,9,11-13,19,26,30H,7-8,10H2,1-3H3.

What are the key properties of N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide?

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 465.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139357919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).