About [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate
[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate (PubChem CID 121426191) has the molecular formula C30H40FN5O5
and a molecular weight of 569.68 g/mol. Its IUPAC name is [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate |
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| PubChem CID | 121426191 |
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| Molecular Formula | C30H40FN5O5 |
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| Molecular Weight | 569.68 g/mol |
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| Exact Mass | 569.30 |
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| IUPAC Name | [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]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)c1COC1CCCCO1 |
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| InChI | InChI=1S/C30H40FN5O5/c1-20(37)40-19-25-26(16-21-8-7-9-23(31)22(21)18-41-28-10-5-6-13-39-28)36-29(32-25)24(33-30(2,3)4)17-27(34-36)35-11-14-38-15-12-35/h7-9,17,28,33H,5-6,10-16,18-19H2,1-4H3 |
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| InChIKey | CCCJQWDWPSRCOO-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 99.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.68 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The IUPAC name of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate (CID 121426191) is [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate.
What is the SMILES notation for [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The canonical SMILES for [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]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)c1COC1CCCCO1.
What is the InChIKey of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
The InChIKey is CCCJQWDWPSRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O5/c1-20(37)40-19-25-26(16-21-8-7-9-23(31)22(21)18-41-28-10-5-6-13-39-28)36-29(32-25)24(33-30(2,3)4)17-27(34-36)35-11-14-38-15-12-35/h7-9,17,28,33H,5-6,10-16,18-19H2,1-4H3.
What are the key properties of [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate?
[8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate has a molecular weight of 569.68 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(tert-butylamino)-3-[[3-fluoro-2-(oxan-2-yloxymethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl acetate is sourced from PubChem (CID 121426191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).