About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (PubChem CID 53354153) has the molecular formula C28H30FN5O2
and a molecular weight of 487.58 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone |
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| PubChem CID | 53354153 |
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| Molecular Formula | C28H30FN5O2 |
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| Molecular Weight | 487.58 g/mol |
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| Exact Mass | 487.24 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C28H30FN5O2/c1-4-24-22(8-5-18-6-10-25(30)31-16-18)26(33-17-32-24)19-7-9-21(23(29)15-19)27(35)34-13-11-20(12-14-34)28(2,3)36/h6-7,9-10,15-17,20,36H,4,11-14H2,1-3H3,(H2,30,31) |
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| InChIKey | OQNJPLOGLRYYQL-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 105.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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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 | 487.58 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (CID 53354153) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The InChIKey is OQNJPLOGLRYYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-4-24-22(8-5-18-6-10-25(30)31-16-18)26(33-17-32-24)19-7-9-21(23(29)15-19)27(35)34-13-11-20(12-14-34)28(2,3)36/h6-7,9-10,15-17,20,36H,4,11-14H2,1-3H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorophenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53354153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).