About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 58072570) has the molecular formula C30H34N6O3
and a molecular weight of 526.64 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone |
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| PubChem CID | 58072570 |
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| Molecular Formula | C30H34N6O3 |
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| Molecular Weight | 526.64 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-12-10-23(11-13-36)35-14-16-39-17-15-35/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32) |
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| InChIKey | BAVZYDJZUOOMCG-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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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 | 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 | 526.64 |
| LogP ≤ 5 | 3.03 |
| 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-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 58072570) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-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-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)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-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is BAVZYDJZUOOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-12-10-23(11-13-36)35-14-16-39-17-15-35/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 526.64 g/mol, XLogP of 3.03, 5 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-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58072570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).