About 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 46836601) has the molecular formula C31H32N6O2
and a molecular weight of 520.64 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile |
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| PubChem CID | 46836601 |
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| Molecular Formula | C31H32N6O2 |
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| Molecular Weight | 520.64 g/mol |
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| Exact Mass | 520.26 |
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| IUPAC Name | 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile |
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| SMILES | CC(C)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 |
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| InChI | InChI=1S/C31H32N6O2/c1-22(2)36-13-11-23(12-14-36)21-39-28-18-33-31(34-19-28)27-8-4-6-25(16-27)20-37-30(38)10-9-29(35-37)26-7-3-5-24(15-26)17-32/h3-10,15-16,18-19,22-23H,11-14,20-21H2,1-2H3 |
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| InChIKey | NNAPDYXSNUPHIE-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 96.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 520.64 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 46836601) is 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is CC(C)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.
What is the InChIKey of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The InChIKey is NNAPDYXSNUPHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-22(2)36-13-11-23(12-14-36)21-39-28-18-33-31(34-19-28)27-8-4-6-25(16-27)20-37-30(38)10-9-29(35-37)26-7-3-5-24(15-26)17-32/h3-10,15-16,18-19,22-23H,11-14,20-21H2,1-2H3.
What are the key properties of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 520.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 46836601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).