About N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide
N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide (PubChem CID 11627264) has the molecular formula C26H19ClFN5O2
and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide.
Molecular Properties
| Compound Name | N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide |
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| PubChem CID | 11627264 |
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| Molecular Formula | C26H19ClFN5O2 |
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| Molecular Weight | 487.92 g/mol |
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| Exact Mass | 487.12 |
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| IUPAC Name | N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide |
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| SMILES | CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 |
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| InChI | InChI=1S/C26H19ClFN5O2/c1-17(34)31-25-7-3-6-21(32-25)9-8-19-14-29-16-30-26(19)33-22-10-11-24(23(27)13-22)35-15-18-4-2-5-20(28)12-18/h2-7,10-14,16H,15H2,1H3,(H,29,30,33)(H,31,32,34) |
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| InChIKey | CNRXAYAWNNSNLT-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 89.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.92 |
| LogP ≤ 5 | 5.34 |
| 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 N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide (CID 11627264) is N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide is CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide?
The InChIKey is CNRXAYAWNNSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O2/c1-17(34)31-25-7-3-6-21(32-25)9-8-19-14-29-16-30-26(19)33-22-10-11-24(23(27)13-22)35-15-18-4-2-5-20(28)12-18/h2-7,10-14,16H,15H2,1H3,(H,29,30,33)(H,31,32,34).
What are the key properties of N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide?
N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide has a molecular weight of 487.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 11627264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).