About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138562152) has the molecular formula C29H34N8O4
and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile |
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| PubChem CID | 138562152 |
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| Molecular Formula | C29H34N8O4 |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.27 |
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| IUPAC Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile |
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| SMILES | COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C29H34N8O4/c1-35-11-13-36(14-12-35)24-4-6-26(34-29(24)40-2)33-27-16-23(31-19-32-27)20-3-5-25(21(15-20)17-30)41-22-7-9-37(10-8-22)28(39)18-38/h3-6,15-16,19,22,38H,7-14,18H2,1-2H3,(H,31,32,33,34) |
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| InChIKey | OKFAALFWANYRTK-UHFFFAOYSA-N |
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| XLogP | 2.28 |
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| TPSA | 139.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.64 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138562152) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is OKFAALFWANYRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-35-11-13-36(14-12-35)24-4-6-26(34-29(24)40-2)33-27-16-23(31-19-32-27)20-3-5-25(21(15-20)17-30)41-22-7-9-37(10-8-22)28(39)18-38/h3-6,15-16,19,22,38H,7-14,18H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 558.64 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138562152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).