About (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol (PubChem CID 58515015) has the molecular formula C26H19F3N6O
and a molecular weight of 488.47 g/mol. Its IUPAC name is (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol.
Molecular Properties
| Compound Name | (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol |
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| PubChem CID | 58515015 |
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| Molecular Formula | C26H19F3N6O |
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| Molecular Weight | 488.47 g/mol |
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| Exact Mass | 488.16 |
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| IUPAC Name | (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol |
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| SMILES | C[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12 |
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| InChI | InChI=1S/C26H19F3N6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32)/t15-/m1/s1 |
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| InChIKey | YCFGRGIDNSXUCY-OAHLLOKOSA-N |
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| XLogP | 4.42 |
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| TPSA | 102.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.47 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
The IUPAC name of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol (CID 58515015) is (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol.
What is the SMILES notation for (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
The canonical SMILES for (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol is C[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12.
What is the InChIKey of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
The InChIKey is YCFGRGIDNSXUCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32)/t15-/m1/s1.
What are the key properties of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol has a molecular weight of 488.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol is sourced from PubChem (CID 58515015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).