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

C20H25F2N7O3S — CID 139359320

IUPACN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCC1CC(C)(O)C(CNS(C)(=O)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C20H25F2N7O3S/c1-12-7-20(2,30)13(8-26-33(3,31)32)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
InChIKeyKHAIIMGJAMTWDG-UHFFFAOYSA-N
MW481.53 g/mol
LogP1.64
Rot. Bonds6

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

N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139359320) has the molecular formula C20H25F2N7O3S and a molecular weight of 481.53 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]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide
PubChem CID139359320
Molecular FormulaC20H25F2N7O3S
Molecular Weight481.53 g/mol
Exact Mass481.17
IUPAC NameN-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCC1CC(C)(O)C(CNS(C)(=O)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C20H25F2N7O3S/c1-12-7-20(2,30)13(8-26-33(3,31)32)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
InChIKeyKHAIIMGJAMTWDG-UHFFFAOYSA-N
XLogP1.64
TPSA125.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
5-[6-(4-amino-1-piperidyl)imidazo[1,2-b]pyridazin-3-yl]-N-isopentyl-pyridin-2-amine
CID 53358071
5-(6-((4-(Methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo [2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 72549554
(S)-5-(4-(3-methylmorpholino)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 72550013
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
CID 58177333
US10336761, Example 240
CID 126484380
US10336761, Example 235
CID 126484424
(2R)-3-methyl-2-[(2S)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
CID 71583247
N-[3-(3-pyrimidin-5-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanesulfonamide
CID 90670295
7-[(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1H-imidazo[4,5-b]pyridine
CID 118720617
US10336761, Example 116
CID 135262326
US10336761, Example 77
CID 135262442

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]methanesulfonamide?
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]methanesulfonamide (CID 139359320) is N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CC1CC(C)(O)C(CNS(C)(=O)=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]methanesulfonamide?
The InChIKey is KHAIIMGJAMTWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O3S/c1-12-7-20(2,30)13(8-26-33(3,31)32)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]methanesulfonamide?
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]methanesulfonamide is sourced from PubChem (CID 139359320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).