About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine (PubChem CID 11670805) has the molecular formula C27H22ClFN6O2
and a molecular weight of 516.96 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine |
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| PubChem CID | 11670805 |
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| Molecular Formula | C27H22ClFN6O2 |
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| Molecular Weight | 516.96 g/mol |
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| Exact Mass | 516.15 |
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| IUPAC Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine |
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| SMILES | Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccnc(N4CCOCC4)n3)cc2Cl)c1 |
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| InChI | InChI=1S/C27H22ClFN6O2/c28-24-15-23(6-7-25(24)37-17-19-2-1-3-21(29)14-19)33-26-20(16-30-18-32-26)4-5-22-8-9-31-27(34-22)35-10-12-36-13-11-35/h1-3,6-9,14-16,18H,10-13,17H2,(H,30,32,33) |
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| InChIKey | NEKBKSNIPOYPMI-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 85.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.96 |
| LogP ≤ 5 | 4.62 |
| 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 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine (CID 11670805) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccnc(N4CCOCC4)n3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine?
The InChIKey is NEKBKSNIPOYPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c28-24-15-23(6-7-25(24)37-17-19-2-1-3-21(29)14-19)33-26-20(16-30-18-32-26)4-5-22-8-9-31-27(34-22)35-10-12-36-13-11-35/h1-3,6-9,14-16,18H,10-13,17H2,(H,30,32,33).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine has a molecular weight of 516.96 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-morpholin-4-ylpyrimidin-4-yl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 11670805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).