About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol (PubChem CID 123411803) has the molecular formula C26H28ClFN6O
and a molecular weight of 495.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol |
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| PubChem CID | 123411803 |
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| Molecular Formula | C26H28ClFN6O |
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| Molecular Weight | 495.00 g/mol |
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| Exact Mass | 494.20 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol |
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| SMILES | CCc1ncnc(-c2cc(F)c(C(O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C26H28ClFN6O/c1-3-22-19(7-5-17-6-8-23(29)30-15-17)25(32-16-31-22)18-13-20(27)24(21(28)14-18)26(35)34-11-9-33(4-2)10-12-34/h6,8,13-16,26,35H,3-4,9-12H2,1-2H3,(H2,29,30) |
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| InChIKey | ZBDHPXVGDLWEMA-UHFFFAOYSA-N |
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| XLogP | 3.50 |
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| TPSA | 91.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 495.00 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 2 |
| 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-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol (CID 123411803) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol is CCc1ncnc(-c2cc(F)c(C(O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?
The InChIKey is ZBDHPXVGDLWEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O/c1-3-22-19(7-5-17-6-8-23(29)30-15-17)25(32-16-31-22)18-13-20(27)24(21(28)14-18)26(35)34-11-9-33(4-2)10-12-34/h6,8,13-16,26,35H,3-4,9-12H2,1-2H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol has a molecular weight of 495.00 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 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-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol is sourced from PubChem (CID 123411803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).