About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 59982285) has the molecular formula C26H16ClFN4OS
and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine |
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| PubChem CID | 59982285 |
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| Molecular Formula | C26H16ClFN4OS |
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| Molecular Weight | 486.96 g/mol |
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| Exact Mass | 486.07 |
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| IUPAC Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine |
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| SMILES | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5ccccn5)sc34)cc2Cl)c1 |
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| InChI | InChI=1S/C26H16ClFN4OS/c27-22-13-20(8-10-24(22)33-15-17-4-3-5-18(28)12-17)32-26-25-23(30-16-31-26)14-21(34-25)9-7-19-6-1-2-11-29-19/h1-6,8,10-14,16H,15H2,(H,30,31,32) |
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| InChIKey | JIIVTXVHTQEETF-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 59.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.96 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine (CID 59982285) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5ccccn5)sc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is JIIVTXVHTQEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN4OS/c27-22-13-20(8-10-24(22)33-15-17-4-3-5-18(28)12-17)32-26-25-23(30-16-31-26)14-21(34-25)9-7-19-6-1-2-11-29-19/h1-6,8,10-14,16H,15H2,(H,30,31,32).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 486.96 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(2-pyridin-2-ylethynyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59982285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).