About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58072753) has the molecular formula C31H36N6O2
and a molecular weight of 524.67 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 58072753 |
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| Molecular Formula | C31H36N6O2 |
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| Molecular Weight | 524.67 g/mol |
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| Exact Mass | 524.29 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C31H36N6O2/c1-3-27-25(10-7-22-8-12-29(32)33-20-22)30(35-21-34-27)23-9-11-26(28(19-23)39-2)31(38)37-17-13-24(14-18-37)36-15-5-4-6-16-36/h8-9,11-12,19-21,24H,3-6,13-18H2,1-2H3,(H2,32,33) |
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| InChIKey | BZGBKDCKDNMAHH-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.67 |
| LogP ≤ 5 | 4.18 |
| 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-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 58072753) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)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-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is BZGBKDCKDNMAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-3-27-25(10-7-22-8-12-29(32)33-20-22)30(35-21-34-27)23-9-11-26(28(19-23)39-2)31(38)37-17-13-24(14-18-37)36-15-5-4-6-16-36/h8-9,11-12,19-21,24H,3-6,13-18H2,1-2H3,(H2,32,33).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 524.67 g/mol, XLogP of 4.18, 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-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58072753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).