About N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 74045940) has the molecular formula C26H21FN6O2
and a molecular weight of 468.49 g/mol. Its IUPAC name is N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
Molecular Properties
| Compound Name | N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide |
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| PubChem CID | 74045940 |
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| Molecular Formula | C26H21FN6O2 |
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| Molecular Weight | 468.49 g/mol |
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| Exact Mass | 468.17 |
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| IUPAC Name | N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide |
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| SMILES | CN(C)C=Nc1nc(-c2ccccc2)nc2c1c(-c1ccc(C=O)o1)nn2Cc1ccccc1F |
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| InChI | InChI=1S/C26H21FN6O2/c1-32(2)16-28-25-22-23(21-13-12-19(15-34)35-21)31-33(14-18-10-6-7-11-20(18)27)26(22)30-24(29-25)17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3 |
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| InChIKey | UELAZFZMQJFQTM-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 89.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.49 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 74045940) is N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nc(-c2ccccc2)nc2c1c(-c1ccc(C=O)o1)nn2Cc1ccccc1F.
What is the InChIKey of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is UELAZFZMQJFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-32(2)16-28-25-22-23(21-13-12-19(15-34)35-21)31-33(14-18-10-6-7-11-20(18)27)26(22)30-24(29-25)17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3.
What are the key properties of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 468.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 74045940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).