2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide

C57H71F6N13O6S2 — CID 157403696

About 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide

2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide (PubChem CID 157403696) has the molecular formula C57H71F6N13O6S2 and a molecular weight of 1212.40 g/mol. Its IUPAC name is 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 157403696
• Molecular Formula: C57H71F6N13O6S2
• Molecular Weight: 1212.40 g/mol
• Exact Mass: 1211.50
• IUPAC Name: 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide
• SMILES: Cc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.Cc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C30H38F3N7O3S.C27H33F3N6O3S/c1-21-22(5-4-6-23(21)30(31,32)33)15-26-25(17-38-9-7-29(18-38)8-14-44(41,42)19-29)35-28-24(34-20-37(2)3)16-27(36-40(26)28)39-10-12-43-13-11-39;1-18-19(3-2-4-20(18)27(28,29)30)13-23-22(15-34-7-5-26(16-34)6-12-40(37,38)17-26)32-25-21(31)14-24(33-36(23)25)35-8-10-39-11-9-35/h4-6,16,20H,7-15,17-19H2,1-3H3;2-4,14H,5-13,15-17,31H2,1H3/b34-20+
• InChIKey: BNLVWCKEKOXENL-WDXVEUIUSA-N
• XLogP: 6.79
• TPSA: 201.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.40
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide (CID 157403696) is 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide is Cc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.Cc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

What is the InChIKey of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide?

The InChIKey is BNLVWCKEKOXENL-WDXVEUIUSA-N. The full InChI is InChI=1S/C30H38F3N7O3S.C27H33F3N6O3S/c1-21-22(5-4-6-23(21)30(31,32)33)15-26-25(17-38-9-7-29(18-38)8-14-44(41,42)19-29)35-28-24(34-20-37(2)3)16-27(36-40(26)28)39-10-12-43-13-11-39;1-18-19(3-2-4-20(18)27(28,29)30)13-23-22(15-34-7-5-26(16-34)6-12-40(37,38)17-26)32-25-21(31)14-24(33-36(23)25)35-8-10-39-11-9-35/h4-6,16,20H,7-15,17-19H2,1-3H3;2-4,14H,5-13,15-17,31H2,1H3/b34-20+;.

What are the key properties of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide?

2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide has a molecular weight of 1212.40 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine;N'-[2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 157403696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).