About N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 175155219) has the molecular formula C25H28N8O3
and a molecular weight of 488.55 g/mol. Its IUPAC name is N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
Molecular Properties
| Compound Name | N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide |
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| PubChem CID | 175155219 |
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| Molecular Formula | C25H28N8O3 |
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| Molecular Weight | 488.55 g/mol |
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| Exact Mass | 488.23 |
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| IUPAC Name | N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide |
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| SMILES | Cc1cnc(Nc2cnn(C3CCN(C(=O)CO)CC3)c2)nc1-c1ccccc1C(=O)NC(C)C#N |
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| InChI | InChI=1S/C25H28N8O3/c1-16-12-27-25(31-23(16)20-5-3-4-6-21(20)24(36)29-17(2)11-26)30-18-13-28-33(14-18)19-7-9-32(10-8-19)22(35)15-34/h3-6,12-14,17,19,34H,7-10,15H2,1-2H3,(H,29,36)(H,27,30,31) |
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| InChIKey | LNGSPEBZMDLOJO-UHFFFAOYSA-N |
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| XLogP | 2.19 |
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| TPSA | 149.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 488.55 |
| LogP ≤ 5 | 2.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 175155219) is N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CCN(C(=O)CO)CC3)c2)nc1-c1ccccc1C(=O)NC(C)C#N.
What is the InChIKey of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is LNGSPEBZMDLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-16-12-27-25(31-23(16)20-5-3-4-6-21(20)24(36)29-17(2)11-26)30-18-13-28-33(14-18)19-7-9-32(10-8-19)22(35)15-34/h3-6,12-14,17,19,34H,7-10,15H2,1-2H3,(H,29,36)(H,27,30,31).
What are the key properties of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 488.55 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 175155219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).