About 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 160680442) has the molecular formula C23H24FN3O2S
and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.
Molecular Properties
| Compound Name | 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol |
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| PubChem CID | 160680442 |
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| Molecular Formula | C23H24FN3O2S |
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| Molecular Weight | 425.53 g/mol |
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| Exact Mass | 425.16 |
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| IUPAC Name | 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol |
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| SMILES | CC(C)c1ncc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)ccc3F)c2)s1 |
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| InChI | InChI=1S/C23H24FN3O2S/c1-14(2)22-27-12-20(30-22)16-10-19(21(25)26-11-16)29-13-17-9-15(5-6-18(17)24)7-8-23(3,4)28/h5-6,9-12,14,28H,13H2,1-4H3,(H2,25,26) |
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| InChIKey | ROBNDYFOPKVIDE-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 81.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 425.53 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 160680442) is 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is CC(C)c1ncc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)ccc3F)c2)s1.
What is the InChIKey of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ROBNDYFOPKVIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-14(2)22-27-12-20(30-22)16-10-19(21(25)26-11-16)29-13-17-9-15(5-6-18(17)24)7-8-23(3,4)28/h5-6,9-12,14,28H,13H2,1-4H3,(H2,25,26).
What are the key properties of 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 425.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 160680442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).