About N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen
N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen (PubChem CID 165406923) has the molecular formula C26H27FN6OS
and a molecular weight of 490.61 g/mol. Its IUPAC name is N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen.
Molecular Properties
| Compound Name | N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen |
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| PubChem CID | 165406923 |
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| Molecular Formula | C26H27FN6OS |
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| Molecular Weight | 490.61 g/mol |
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| Exact Mass | 490.20 |
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| IUPAC Name | N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen |
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| SMILES | Cc1ccc(-n2cc3c(N4CCCC4)ncnc3n2)cc1F.O=CNCc1ccc2sccc2c1.[H][H] |
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| InChI | InChI=1S/C16H16FN5.C10H9NOS.H2/c1-11-4-5-12(8-14(11)17)22-9-13-15(20-22)18-10-19-16(13)21-6-2-3-7-21;12-7-11-6-8-1-2-10-9(5-8)3-4-13-10;/h4-5,8-10H,2-3,6-7H2,1H3;1-5,7H,6H2,(H,11,12);1H |
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| InChIKey | JINHSAYIVXCIPJ-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 75.94 Ų |
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| H-Bond Donors | 1 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.61 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen?
The IUPAC name of N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen (CID 165406923) is N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen.
What is the SMILES notation for N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen?
The canonical SMILES for N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen is Cc1ccc(-n2cc3c(N4CCCC4)ncnc3n2)cc1F.O=CNCc1ccc2sccc2c1.[H][H].
What is the InChIKey of N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen?
The InChIKey is JINHSAYIVXCIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5.C10H9NOS.H2/c1-11-4-5-12(8-14(11)17)22-9-13-15(20-22)18-10-19-16(13)21-6-2-3-7-21;12-7-11-6-8-1-2-10-9(5-8)3-4-13-10;/h4-5,8-10H,2-3,6-7H2,1H3;1-5,7H,6H2,(H,11,12);1H.
What are the key properties of N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen?
N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen has a molecular weight of 490.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-ylmethyl)formamide;2-(3-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine;molecular hydrogen is sourced from PubChem (CID 165406923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).