About ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741735) has the molecular formula C28H31FN6O3
and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741735 |
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| Molecular Formula | C28H31FN6O3 |
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| Molecular Weight | 518.59 g/mol |
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| Exact Mass | 518.24 |
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| IUPAC Name | ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | CCOC(=O)c1cc(-c2cnc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1 |
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| InChI | InChI=1S/C28H31FN6O3/c1-5-38-27(36)23-14-22(18-15-30-28(31-16-18)34(4)20-10-12-37-13-11-20)24-25(17(2)3)33-35(26(24)32-23)21-8-6-19(29)7-9-21/h6-9,14-17,20H,5,10-13H2,1-4H3 |
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| InChIKey | XSDUCCLEVRAXMK-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 95.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.59 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741735) is ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2cnc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is XSDUCCLEVRAXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-5-38-27(36)23-14-22(18-15-30-28(31-16-18)34(4)20-10-12-37-13-11-20)24-25(17(2)3)33-35(26(24)32-23)21-8-6-19(29)7-9-21/h6-9,14-17,20H,5,10-13H2,1-4H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).