About 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol
2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol (PubChem CID 121426318) has the molecular formula C22H27F3N6O2
and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol.
Molecular Properties
| Compound Name | 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol |
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| PubChem CID | 121426318 |
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| Molecular Formula | C22H27F3N6O2 |
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| Molecular Weight | 464.49 g/mol |
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| Exact Mass | 464.21 |
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| IUPAC Name | 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol |
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| SMILES | Cc1c(Cc2c(CNCCO)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F |
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| InChI | InChI=1S/C22H27F3N6O2/c1-14-15(3-2-4-16(14)22(23,24)25)11-19-18(13-27-5-8-32)28-21-17(26)12-20(29-31(19)21)30-6-9-33-10-7-30/h2-4,12,27,32H,5-11,13,26H2,1H3 |
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| InChIKey | RGPSLKYWZVHAAZ-UHFFFAOYSA-N |
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| XLogP | 2.15 |
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| TPSA | 100.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.49 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol (CID 121426318) is 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol is Cc1c(Cc2c(CNCCO)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol?
The InChIKey is RGPSLKYWZVHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-14-15(3-2-4-16(14)22(23,24)25)11-19-18(13-27-5-8-32)28-21-17(26)12-20(29-31(19)21)30-6-9-33-10-7-30/h2-4,12,27,32H,5-11,13,26H2,1H3.
What are the key properties of 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol?
2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol has a molecular weight of 464.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methylamino]ethanol is sourced from PubChem (CID 121426318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).