About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone (PubChem CID 58073069) has the molecular formula C24H23ClN6O2
and a molecular weight of 462.94 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone |
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| PubChem CID | 58073069 |
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| Molecular Formula | C24H23ClN6O2 |
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| Molecular Weight | 462.94 g/mol |
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| Exact Mass | 462.16 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C24H23ClN6O2/c1-2-21-19(6-3-16-4-8-22(26)27-14-16)23(29-15-28-21)17-5-7-18(20(25)13-17)24(32)30-9-11-31(33)12-10-30/h4-5,7-8,13-15,33H,2,9-12H2,1H3,(H2,26,27) |
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| InChIKey | XRBAVPJDXZRIKU-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 108.47 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 | 33 |
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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 | 462.94 |
| LogP ≤ 5 | 2.88 |
| 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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Frequently Asked Questions
What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone (CID 58073069) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone?
The InChIKey is XRBAVPJDXZRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-2-21-19(6-3-16-4-8-22(26)27-14-16)23(29-15-28-21)17-5-7-18(20(25)13-17)24(32)30-9-11-31(33)12-10-30/h4-5,7-8,13-15,33H,2,9-12H2,1H3,(H2,26,27).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone has a molecular weight of 462.94 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-hydroxypiperazin-1-yl)methanone is sourced from PubChem (CID 58073069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).