About 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 118364810) has the molecular formula C25H23N11O2
and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile |
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| PubChem CID | 118364810 |
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| Molecular Formula | C25H23N11O2 |
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| Molecular Weight | 509.53 g/mol |
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| Exact Mass | 509.20 |
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| IUPAC Name | 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-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(CCO)c6)cn5)CCO4)c3n2)c1 |
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| InChI | InChI=1S/C25H23N11O2/c26-9-17-2-1-3-18(8-17)22-13-27-23-24(31-22)36(33-32-23)16-21-15-34(5-7-38-21)25-28-10-19(11-29-25)20-12-30-35(14-20)4-6-37/h1-3,8,10-14,21,37H,4-7,15-16H2/t21-/m0/s1 |
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| InChIKey | MUGQFMFSSYFVAJ-NRFANRHFSA-N |
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| XLogP | 1.31 |
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| TPSA | 156.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.53 |
| LogP ≤ 5 | 1.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Analyze 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 118364810) is 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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(CCO)c6)cn5)CCO4)c3n2)c1.
What is the InChIKey of 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The InChIKey is MUGQFMFSSYFVAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N11O2/c26-9-17-2-1-3-18(8-17)22-13-27-23-24(31-22)36(33-32-23)16-21-15-34(5-7-38-21)25-28-10-19(11-29-25)20-12-30-35(14-20)4-6-37/h1-3,8,10-14,21,37H,4-7,15-16H2/t21-/m0/s1.
What are the key properties of 3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
3-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 509.53 g/mol, XLogP of 1.31, 7 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-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 118364810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).