About 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 90007753) has the molecular formula C25H30N6O4
and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid |
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| PubChem CID | 90007753 |
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| Molecular Formula | C25H30N6O4 |
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| Molecular Weight | 478.55 g/mol |
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| Exact Mass | 478.23 |
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| IUPAC Name | 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid |
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| SMILES | COC(=O)CC(Cc1ccccc1)c1nc(Nc2cnn(C3CCN(C(=O)O)CC3)c2)ncc1C |
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| InChI | InChI=1S/C25H30N6O4/c1-17-14-26-24(28-20-15-27-31(16-20)21-8-10-30(11-9-21)25(33)34)29-23(17)19(13-22(32)35-2)12-18-6-4-3-5-7-18/h3-7,14-16,19,21H,8-13H2,1-2H3,(H,33,34)(H,26,28,29) |
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| InChIKey | MKLQEHGGBDDYEC-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 122.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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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 | 478.55 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 90007753) is 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is COC(=O)CC(Cc1ccccc1)c1nc(Nc2cnn(C3CCN(C(=O)O)CC3)c2)ncc1C.
What is the InChIKey of 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is MKLQEHGGBDDYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-17-14-26-24(28-20-15-27-31(16-20)21-8-10-30(11-9-21)25(33)34)29-23(17)19(13-22(32)35-2)12-18-6-4-3-5-7-18/h3-7,14-16,19,21H,8-13H2,1-2H3,(H,33,34)(H,26,28,29).
What are the key properties of 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90007753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).