N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide

C27H35F3N8O — CID 138739256

About N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide

N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide (PubChem CID 138739256) has the molecular formula C27H35F3N8O and a molecular weight of 544.63 g/mol. Its IUPAC name is N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide.

Molecular Properties

• Compound Name: N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide
• PubChem CID: 138739256
• Molecular Formula: C27H35F3N8O
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.29
• IUPAC Name: N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide
• SMILES: Cc1nc2c(/N=C/N(C)C)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C1CCN(C)CC1
• InChI: InChI=1S/C27H35F3N8O/c1-18-25(33-21-7-5-6-20(27(28,29)30)24(21)19-8-10-36(4)11-9-19)38-26(32-18)22(31-17-35(2)3)16-23(34-38)37-12-14-39-15-13-37/h5-7,16-17,19,33H,8-15H2,1-4H3/b31-17+
• InChIKey: XDBOKWWUVDZLMT-KBVAKVRCSA-N
• XLogP: 4.67
• TPSA: 73.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?

The IUPAC name of N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide (CID 138739256) is N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide.

What is the SMILES notation for N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?

The canonical SMILES for N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide is Cc1nc2c(/N=C/N(C)C)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C1CCN(C)CC1.

What is the InChIKey of N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?

The InChIKey is XDBOKWWUVDZLMT-KBVAKVRCSA-N. The full InChI is InChI=1S/C27H35F3N8O/c1-18-25(33-21-7-5-6-20(27(28,29)30)24(21)19-8-10-36(4)11-9-19)38-26(32-18)22(31-17-35(2)3)16-23(34-38)37-12-14-39-15-13-37/h5-7,16-17,19,33H,8-15H2,1-4H3/b31-17+.

What are the key properties of N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide?

N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide has a molecular weight of 544.63 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-N'-[2-methyl-3-[2-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]methanimidamide is sourced from PubChem (CID 138739256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).