About 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562053) has the molecular formula C29H35N7O3
and a molecular weight of 529.65 g/mol. Its IUPAC name is 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 138562053 |
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| Molecular Formula | C29H35N7O3 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1CNC1CCN(C)CC1 |
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| InChI | InChI=1S/C29H35N7O3/c1-36-11-7-23(8-12-36)31-18-21-4-6-27(35-29(21)37-2)34-28-16-25(32-19-33-28)20-3-5-26(22(15-20)17-30)39-24-9-13-38-14-10-24/h3-6,15-16,19,23-24,31H,7-14,18H2,1-2H3,(H,32,33,34,35) |
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| InChIKey | WEBNNAULOWHGIB-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 117.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562053) is 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1CNC1CCN(C)CC1.
What is the InChIKey of 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is WEBNNAULOWHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-36-11-7-23(8-12-36)31-18-21-4-6-27(35-29(21)37-2)34-28-16-25(32-19-33-28)20-3-5-26(22(15-20)17-30)39-24-9-13-38-14-10-24/h3-6,15-16,19,23-24,31H,7-14,18H2,1-2H3,(H,32,33,34,35).
What are the key properties of 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 529.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[6-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).