About 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 118370663) has the molecular formula C28H28N12O
and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile |
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| PubChem CID | 118370663 |
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| Molecular Formula | C28H28N12O |
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| Molecular Weight | 548.62 g/mol |
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| Exact Mass | 548.25 |
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| IUPAC Name | 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile |
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| SMILES | N#Cc1cccc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(C7CCNCC7)c6)cn5)CCO4)c3n2)c1 |
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| InChI | InChI=1S/C28H28N12O/c29-11-19-2-1-3-20(10-19)25-15-31-26-27(35-25)40(37-36-26)18-24-17-38(8-9-41-24)28-32-12-21(13-33-28)22-14-34-39(16-22)23-4-6-30-7-5-23/h1-3,10,12-16,23-24,30H,4-9,17-18H2/t24-/m0/s1 |
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| InChIKey | OBUVRORYNUKALY-DEOSSOPVSA-N |
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| XLogP | 2.24 |
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| TPSA | 148.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 6 |
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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 | 548.62 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Analyze 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The IUPAC name of 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 118370663) is 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is N#Cc1cccc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(C7CCNCC7)c6)cn5)CCO4)c3n2)c1.
What is the InChIKey of 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The InChIKey is OBUVRORYNUKALY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N12O/c29-11-19-2-1-3-20(10-19)25-15-31-26-27(35-25)40(37-36-26)18-24-17-38(8-9-41-24)28-32-12-21(13-33-28)22-14-34-39(16-22)23-4-6-30-7-5-23/h1-3,10,12-16,23-24,30H,4-9,17-18H2/t24-/m0/s1.
What are the key properties of 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 548.62 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 118370663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).