About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 58073031) has the molecular formula C28H32N6O3
and a molecular weight of 500.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone |
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| PubChem CID | 58073031 |
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| Molecular Formula | C28H32N6O3 |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.25 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C28H32N6O3/c1-4-24-22(8-5-20-6-10-26(29)30-18-20)27(32-19-31-24)21-7-9-23(25(17-21)37-3)28(35)34-13-11-33(12-14-34)15-16-36-2/h6-7,9-10,17-19H,4,11-16H2,1-3H3,(H2,29,30) |
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| InChIKey | AGUQPSPLYMXJEI-UHFFFAOYSA-N |
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| XLogP | 2.50 |
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| TPSA | 106.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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 | 500.60 |
| LogP ≤ 5 | 2.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 58073031) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is AGUQPSPLYMXJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-4-24-22(8-5-20-6-10-26(29)30-18-20)27(32-19-31-24)21-7-9-23(25(17-21)37-3)28(35)34-13-11-33(12-14-34)15-16-36-2/h6-7,9-10,17-19H,4,11-16H2,1-3H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 500.60 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58073031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).