About [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate
[8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate (PubChem CID 121426344) has the molecular formula C25H31ClFN5O3
and a molecular weight of 504.01 g/mol. Its IUPAC name is [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate |
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| PubChem CID | 121426344 |
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| Molecular Formula | C25H31ClFN5O3 |
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| Molecular Weight | 504.01 g/mol |
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| Exact Mass | 503.21 |
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| IUPAC Name | [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate |
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| SMILES | CC(=O)OCc1nc2c(NC(C)(C)C)cc(N3CCOCC3)nn2c1Cc1cccc(F)c1CCl |
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| InChI | InChI=1S/C25H31ClFN5O3/c1-16(33)35-15-21-22(12-17-6-5-7-19(27)18(17)14-26)32-24(28-21)20(29-25(2,3)4)13-23(30-32)31-8-10-34-11-9-31/h5-7,13,29H,8-12,14-15H2,1-4H3 |
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| InChIKey | YLJOWVAMJHSMBO-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 80.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.01 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The IUPAC name of [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate (CID 121426344) is [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate.
What is the SMILES notation for [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The canonical SMILES for [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate is CC(=O)OCc1nc2c(NC(C)(C)C)cc(N3CCOCC3)nn2c1Cc1cccc(F)c1CCl.
What is the InChIKey of [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The InChIKey is YLJOWVAMJHSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-16(33)35-15-21-22(12-17-6-5-7-19(27)18(17)14-26)32-24(28-21)20(29-25(2,3)4)13-23(30-32)31-8-10-34-11-9-31/h5-7,13,29H,8-12,14-15H2,1-4H3.
What are the key properties of [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
[8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate has a molecular weight of 504.01 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(tert-butylamino)-3-[[2-(chloromethyl)-3-fluorophenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate is sourced from PubChem (CID 121426344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).