[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate

C28H36F3N7O3 — CID 145102916

About [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate

[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate (PubChem CID 145102916) has the molecular formula C28H36F3N7O3 and a molecular weight of 575.64 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]methyl 2-(4-ethylpiperazin-1-yl)acetate.

Molecular Properties

• Compound Name: [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate
• PubChem CID: 145102916
• Molecular Formula: C28H36F3N7O3
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.28
• IUPAC Name: [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate
• SMILES: CCN1CCN(CC(=O)OCc2nc3c(N)cc(N4CCOCC4)nn3c2Cc2cccc(C(F)(F)F)c2C)CC1
• InChI: InChI=1S/C28H36F3N7O3/c1-3-35-7-9-36(10-8-35)17-26(39)41-18-23-24(15-20-5-4-6-21(19(20)2)28(29,30)31)38-27(33-23)22(32)16-25(34-38)37-11-13-40-14-12-37/h4-6,16H,3,7-15,17-18,32H2,1-2H3
• InChIKey: HOYMTNMTFOSFQM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]methyl 2-(4-ethylpiperazin-1-yl)acetate?

The IUPAC name of [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate (CID 145102916) is [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate.

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]methyl 2-(4-ethylpiperazin-1-yl)acetate?

The canonical SMILES for [8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate is CCN1CCN(CC(=O)OCc2nc3c(N)cc(N4CCOCC4)nn3c2Cc2cccc(C(F)(F)F)c2C)CC1.

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

The InChIKey is HOYMTNMTFOSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7O3/c1-3-35-7-9-36(10-8-35)17-26(39)41-18-23-24(15-20-5-4-6-21(19(20)2)28(29,30)31)38-27(33-23)22(32)16-25(34-38)37-11-13-40-14-12-37/h4-6,16H,3,7-15,17-18,32H2,1-2H3.

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]methyl 2-(4-ethylpiperazin-1-yl)acetate?

[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate has a molecular weight of 575.64 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]methyl 2-(4-ethylpiperazin-1-yl)acetate is sourced from PubChem (CID 145102916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).