About 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid
2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid (PubChem CID 135255925) has the molecular formula C25H21FN8O3
and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid |
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| PubChem CID | 135255925 |
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| Molecular Formula | C25H21FN8O3 |
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| Molecular Weight | 500.49 g/mol |
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| Exact Mass | 500.17 |
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| IUPAC Name | 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid |
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| SMILES | N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(CC(=O)O)CCOC5)n4)nn3)nc(N)n2)c1F |
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| InChI | InChI=1S/C25H21FN8O3/c26-23-15(11-27)3-1-5-17(23)18-9-19(31-24(28)30-18)20-13-34(33-32-20)12-16-4-2-6-21(29-16)25(10-22(35)36)7-8-37-14-25/h1-6,9,13H,7-8,10,12,14H2,(H,35,36)(H2,28,30,31) |
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| InChIKey | HJWSWYJHSJGLJM-UHFFFAOYSA-N |
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| XLogP | 2.57 |
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| TPSA | 165.72 Ų |
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| H-Bond Donors | 2 |
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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 | 500.49 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid?
The IUPAC name of 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid (CID 135255925) is 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(CC(=O)O)CCOC5)n4)nn3)nc(N)n2)c1F.
What is the InChIKey of 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid?
The InChIKey is HJWSWYJHSJGLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O3/c26-23-15(11-27)3-1-5-17(23)18-9-19(31-24(28)30-18)20-13-34(33-32-20)12-16-4-2-6-21(29-16)25(10-22(35)36)7-8-37-14-25/h1-6,9,13H,7-8,10,12,14H2,(H,35,36)(H2,28,30,31).
What are the key properties of 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid?
2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid has a molecular weight of 500.49 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 135255925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).