About ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 142322163) has the molecular formula C24H27FN8O3
and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate |
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| PubChem CID | 142322163 |
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| Molecular Formula | C24H27FN8O3 |
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| Molecular Weight | 494.53 g/mol |
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| Exact Mass | 494.22 |
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| IUPAC Name | ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate |
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| SMILES | CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cn4)nn3CCOC)ncn2)c1C |
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| InChI | InChI=1S/C24H27FN8O3/c1-6-36-24(34)21-15(3)30-33(16(21)4)20-11-19(27-13-28-20)29-23-14(2)22(31-32(23)9-10-35-5)18-8-7-17(25)12-26-18/h7-8,11-13H,6,9-10H2,1-5H3,(H,27,28,29) |
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| InChIKey | YAJHZBDDBNRGAA-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 121.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.53 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 142322163) is ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cn4)nn3CCOC)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is YAJHZBDDBNRGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-6-36-24(34)21-15(3)30-33(16(21)4)20-11-19(27-13-28-20)29-23-14(2)22(31-32(23)9-10-35-5)18-8-7-17(25)12-26-18/h7-8,11-13H,6,9-10H2,1-5H3,(H,27,28,29).
What are the key properties of ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[3-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 142322163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).