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

C27H37F3N6O2 — CID 139514175

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

2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol (PubChem CID 139514175) has the molecular formula C27H37F3N6O2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol.

Molecular Properties

• Compound Name: 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol
• PubChem CID: 139514175
• Molecular Formula: C27H37F3N6O2
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.29
• IUPAC Name: 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol
• SMILES: Cc1c(Cc2c(CCCCC(CO)CCN)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C27H37F3N6O2/c1-18-20(6-4-7-21(18)27(28,29)30)15-24-23(8-3-2-5-19(17-37)9-10-31)33-26-22(32)16-25(34-36(24)26)35-11-13-38-14-12-35/h4,6-7,16,19,37H,2-3,5,8-15,17,31-32H2,1H3
• InChIKey: DVKZFFSPBNBTHM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol (CID 139514175) is 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol.

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

The canonical SMILES for 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol is Cc1c(Cc2c(CCCCC(CO)CCN)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

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

The InChIKey is DVKZFFSPBNBTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O2/c1-18-20(6-4-7-21(18)27(28,29)30)15-24-23(8-3-2-5-19(17-37)9-10-31)33-26-22(32)16-25(34-36(24)26)35-11-13-38-14-12-35/h4,6-7,16,19,37H,2-3,5,8-15,17,31-32H2,1H3.

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

2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol has a molecular weight of 534.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethyl)-6-[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]hexan-1-ol is sourced from PubChem (CID 139514175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).