[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid

C21H26F3N5O5S — CID 134136890

About [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid

[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid (PubChem CID 134136890) has the molecular formula C21H26F3N5O5S and a molecular weight of 517.53 g/mol. Its IUPAC name is [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid.

Molecular Properties

• Compound Name: [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid
• PubChem CID: 134136890
• Molecular Formula: C21H26F3N5O5S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.16
• IUPAC Name: [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1c(Cc2c(CO)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O2.CH4O3S/c1-12-13(3-2-4-14(12)20(21,22)23)9-17-16(11-29)25-19-15(24)10-18(26-28(17)19)27-5-7-30-8-6-27;1-5(2,3)4/h2-4,10,29H,5-9,11,24H2,1H3;1H3,(H,2,3,4)
• InChIKey: IJKRASZDCNSORU-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid?

The IUPAC name of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid (CID 134136890) is [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid.

What is the SMILES notation for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid?

The canonical SMILES for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid is CS(=O)(=O)O.Cc1c(Cc2c(CO)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

What is the InChIKey of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid?

The InChIKey is IJKRASZDCNSORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2.CH4O3S/c1-12-13(3-2-4-14(12)20(21,22)23)9-17-16(11-29)25-19-15(24)10-18(26-28(17)19)27-5-7-30-8-6-27;1-5(2,3)4/h2-4,10,29H,5-9,11,24H2,1H3;1H3,(H,2,3,4).

What are the key properties of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid?

[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid has a molecular weight of 517.53 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;methanesulfonic acid is sourced from PubChem (CID 134136890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).