About [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone
[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 134440801) has the molecular formula C27H31FN8O
and a molecular weight of 502.60 g/mol. Its IUPAC name is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone |
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| PubChem CID | 134440801 |
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| Molecular Formula | C27H31FN8O |
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| Molecular Weight | 502.60 g/mol |
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| Exact Mass | 502.26 |
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| IUPAC Name | [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone |
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| SMILES | CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCCCC4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C27H31FN8O/c1-5-21-25(19-9-11-20(28)12-10-19)34(4)33-26(21)31-22-15-23(30-16-29-22)36-18(3)24(17(2)32-36)27(37)35-13-7-6-8-14-35/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,29,30,31,33) |
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| InChIKey | ZYHOJWZBAQBNLH-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 93.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.60 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone (CID 134440801) is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone is CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCCCC4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is ZYHOJWZBAQBNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-5-21-25(19-9-11-20(28)12-10-19)34(4)33-26(21)31-22-15-23(30-16-29-22)36-18(3)24(17(2)32-36)27(37)35-13-7-6-8-14-35/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,29,30,31,33).
What are the key properties of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone?
[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 502.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).