About methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 67991704) has the molecular formula C20H20ClFN6O2
and a molecular weight of 430.87 g/mol. Its IUPAC name is methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate |
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| PubChem CID | 67991704 |
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| Molecular Formula | C20H20ClFN6O2 |
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| Molecular Weight | 430.87 g/mol |
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| Exact Mass | 430.13 |
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| IUPAC Name | methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate |
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| SMILES | COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F |
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| InChI | InChI=1S/C20H20ClFN6O2/c1-30-20(29)14-9-2-4-10(5-3-9)15(14)25-18-13(22)8-24-19(26-18)16-12-6-11(21)7-23-17(12)28-27-16/h6-10,14-15H,2-5H2,1H3,(H,23,27,28)(H,24,25,26) |
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| InChIKey | SHXYZTXRNGBITI-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 105.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 430.87 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 67991704) is methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F.
What is the InChIKey of methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SHXYZTXRNGBITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O2/c1-30-20(29)14-9-2-4-10(5-3-9)15(14)25-18-13(22)8-24-19(26-18)16-12-6-11(21)7-23-17(12)28-27-16/h6-10,14-15H,2-5H2,1H3,(H,23,27,28)(H,24,25,26).
What are the key properties of methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 67991704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).