About 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide
2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide (PubChem CID 123949162) has the molecular formula C26H36ClN7O2
and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide.
Molecular Properties
| Compound Name | 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide |
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| PubChem CID | 123949162 |
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| Molecular Formula | C26H36ClN7O2 |
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| Molecular Weight | 514.07 g/mol |
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| Exact Mass | 513.26 |
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| IUPAC Name | 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide |
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| SMILES | CCOc1c(C(C)Nc2ncnc(N)c2C(C)C(C)CC)cc(Cl)c(C)c1-c1cnn(CC(N)=O)c1 |
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| InChI | InChI=1S/C26H36ClN7O2/c1-7-14(3)15(4)23-25(29)30-13-31-26(23)33-17(6)19-9-20(27)16(5)22(24(19)36-8-2)18-10-32-34(11-18)12-21(28)35/h9-11,13-15,17H,7-8,12H2,1-6H3,(H2,28,35)(H3,29,30,31,33) |
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| InChIKey | NBRNTFBLQRCCOI-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 133.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.07 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide (CID 123949162) is 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide is CCOc1c(C(C)Nc2ncnc(N)c2C(C)C(C)CC)cc(Cl)c(C)c1-c1cnn(CC(N)=O)c1.
What is the InChIKey of 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide?
The InChIKey is NBRNTFBLQRCCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O2/c1-7-14(3)15(4)23-25(29)30-13-31-26(23)33-17(6)19-9-20(27)16(5)22(24(19)36-8-2)18-10-32-34(11-18)12-21(28)35/h9-11,13-15,17H,7-8,12H2,1-6H3,(H2,28,35)(H3,29,30,31,33).
What are the key properties of 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide?
2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide has a molecular weight of 514.07 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[[6-amino-5-(3-methylpentan-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 123949162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).