About 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 118714686) has the molecular formula C27H31N7O3
and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile |
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| PubChem CID | 118714686 |
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| Molecular Formula | C27H31N7O3 |
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| Molecular Weight | 501.59 g/mol |
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| Exact Mass | 501.25 |
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| IUPAC Name | 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile |
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| SMILES | CN1CCC(COc2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1 |
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| InChI | InChI=1S/C27H31N7O3/c1-32-9-7-20(8-10-32)19-37-23-15-29-27(30-16-23)33-11-12-36-24(17-33)18-34-26(35)6-5-25(31-34)22-4-2-3-21(13-22)14-28/h2-6,13,15-16,20,24H,7-12,17-19H2,1H3/t24-/m0/s1 |
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| InChIKey | QUOUGZCZUVHVEM-DEOSSOPVSA-N |
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| XLogP | 2.20 |
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| TPSA | 109.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.59 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 118714686) is 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is CN1CCC(COc2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1.
What is the InChIKey of 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is QUOUGZCZUVHVEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-32-9-7-20(8-10-32)19-37-23-15-29-27(30-16-23)33-11-12-36-24(17-33)18-34-26(35)6-5-25(31-34)22-4-2-3-21(13-22)14-28/h2-6,13,15-16,20,24H,7-12,17-19H2,1H3/t24-/m0/s1.
What are the key properties of 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 501.59 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-4-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 118714686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).