About 2-fluoro-5-[3-[[4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
2-fluoro-5-[3-[[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 118364824) has the molecular formula C25H22FN11O2
and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[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 | 2-fluoro-5-[3-[[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 | 118364824 |
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| Molecular Formula | C25H22FN11O2 |
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| Molecular Weight | 527.52 g/mol |
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| Exact Mass | 527.19 |
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| IUPAC Name | 2-fluoro-5-[3-[[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#Cc1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6cnn(CCO)c6)cn5)CCO4)c3n2)ccc1F |
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| InChI | InChI=1S/C25H22FN11O2/c26-21-2-1-16(7-17(21)8-27)22-12-28-23-24(32-22)37(34-33-23)15-20-14-35(4-6-39-20)25-29-9-18(10-30-25)19-11-31-36(13-19)3-5-38/h1-2,7,9-13,20,38H,3-6,14-15H2 |
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| InChIKey | AFJSUNBRBMABPN-UHFFFAOYSA-N |
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| XLogP | 1.45 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.52 |
| LogP ≤ 5 | 1.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Analyze 2-fluoro-5-[3-[[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 2-fluoro-5-[3-[[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 2-fluoro-5-[3-[[4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 118364824) is 2-fluoro-5-[3-[[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 2-fluoro-5-[3-[[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 2-fluoro-5-[3-[[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#Cc1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6cnn(CCO)c6)cn5)CCO4)c3n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[[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 AFJSUNBRBMABPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN11O2/c26-21-2-1-16(7-17(21)8-27)22-12-28-23-24(32-22)37(34-33-23)15-20-14-35(4-6-39-20)25-29-9-18(10-30-25)19-11-31-36(13-19)3-5-38/h1-2,7,9-13,20,38H,3-6,14-15H2.
What are the key properties of 2-fluoro-5-[3-[[4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
2-fluoro-5-[3-[[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 527.52 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[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 118364824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).