About 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile (PubChem CID 138561987) has the molecular formula C26H30N8O3
and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile |
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| PubChem CID | 138561987 |
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| Molecular Formula | C26H30N8O3 |
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| Molecular Weight | 502.58 g/mol |
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| Exact Mass | 502.24 |
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| IUPAC Name | 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile |
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| SMILES | COc1nc(Nc2cc(-c3cnc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C26H30N8O3/c1-33-7-9-34(10-8-33)22-3-4-23(32-26(22)35-2)31-24-14-21(29-17-30-24)19-13-18(15-27)25(28-16-19)37-20-5-11-36-12-6-20/h3-4,13-14,16-17,20H,5-12H2,1-2H3,(H,29,30,31,32) |
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| InChIKey | LXMLDPUVKLWBMZ-UHFFFAOYSA-N |
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| XLogP | 2.87 |
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| TPSA | 121.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.58 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile (CID 138561987) is 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile is COc1nc(Nc2cc(-c3cnc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
The InChIKey is LXMLDPUVKLWBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-33-7-9-34(10-8-33)22-3-4-23(32-26(22)35-2)31-24-14-21(29-17-30-24)19-13-18(15-27)25(28-16-19)37-20-5-11-36-12-6-20/h3-4,13-14,16-17,20H,5-12H2,1-2H3,(H,29,30,31,32).
What are the key properties of 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile has a molecular weight of 502.58 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile is sourced from PubChem (CID 138561987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).