About 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52951547) has the molecular formula C26H28ClFN6OS
and a molecular weight of 527.07 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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| PubChem CID | 52951547 |
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| Molecular Formula | C26H28ClFN6OS |
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| Molecular Weight | 527.07 g/mol |
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| Exact Mass | 526.17 |
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| IUPAC Name | 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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| SMILES | Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1 |
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| InChI | InChI=1S/C26H28ClFN6OS/c27-23(20-4-2-1-3-5-20)18-34-25-22(17-30-34)24(29-16-19-6-8-21(28)9-7-19)31-26(32-25)36-15-12-33-10-13-35-14-11-33/h1-9,17,23H,10-16,18H2,(H,29,31,32) |
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| InChIKey | CPDSRMMNSWFLRF-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 68.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.07 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 52951547) is 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CPDSRMMNSWFLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6OS/c27-23(20-4-2-1-3-5-20)18-34-25-22(17-30-34)24(29-16-19-6-8-21(28)9-7-19)31-26(32-25)36-15-12-33-10-13-35-14-11-33/h1-9,17,23H,10-16,18H2,(H,29,31,32).
What are the key properties of 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 527.07 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-N-[(4-fluorophenyl)methyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52951547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).