About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone (PubChem CID 58072565) has the molecular formula C32H38N6O2
and a molecular weight of 538.70 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 58072565 |
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| Molecular Formula | C32H38N6O2 |
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| Molecular Weight | 538.70 g/mol |
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| Exact Mass | 538.31 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C32H38N6O2/c1-3-28-26(11-8-23-9-13-30(33)34-21-23)31(36-22-35-28)24-10-12-27(29(20-24)40-2)32(39)38-18-14-25(15-19-38)37-16-6-4-5-7-17-37/h9-10,12-13,20-22,25H,3-7,14-19H2,1-2H3,(H2,33,34) |
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| InChIKey | BYXVGIBYJNYKDI-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 97.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.70 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 1 |
| 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-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone (CID 58072565) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCCC4)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-(azepan-1-yl)piperidin-1-yl]methanone?
The InChIKey is BYXVGIBYJNYKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-3-28-26(11-8-23-9-13-30(33)34-21-23)31(36-22-35-28)24-10-12-27(29(20-24)40-2)32(39)38-18-14-25(15-19-38)37-16-6-4-5-7-17-37/h9-10,12-13,20-22,25H,3-7,14-19H2,1-2H3,(H2,33,34).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone has a molecular weight of 538.70 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 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-methoxyphenyl]-[4-(azepan-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58072565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).