About 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid
2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 135256379) has the molecular formula C26H26N8O3
and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid |
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| PubChem CID | 135256379 |
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| Molecular Formula | C26H26N8O3 |
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| Molecular Weight | 498.55 g/mol |
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| Exact Mass | 498.21 |
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| IUPAC Name | 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid |
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| SMILES | CCCC(C)(O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC(=O)O)n3)nn2)n1 |
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| InChI | InChI=1S/C26H26N8O3/c1-3-10-26(2,37)23-9-5-8-19(29-23)15-34-16-22(32-33-34)21-12-20(18-7-4-6-17(11-18)13-27)30-25(31-21)28-14-24(35)36/h4-9,11-12,16,37H,3,10,14-15H2,1-2H3,(H,35,36)(H,28,30,31) |
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| InChIKey | DBNLSQOYPOXSNX-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 162.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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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 | 498.55 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid (CID 135256379) is 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid is CCCC(C)(O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC(=O)O)n3)nn2)n1.
What is the InChIKey of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is DBNLSQOYPOXSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-3-10-26(2,37)23-9-5-8-19(29-23)15-34-16-22(32-33-34)21-12-20(18-7-4-6-17(11-18)13-27)30-25(31-21)28-14-24(35)36/h4-9,11-12,16,37H,3,10,14-15H2,1-2H3,(H,35,36)(H,28,30,31).
What are the key properties of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 498.55 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(2-hydroxypentan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 135256379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).