About 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 58313754) has the molecular formula C21H25ClN6O2
and a molecular weight of 428.92 g/mol. Its IUPAC name is 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
Molecular Properties
| Compound Name | 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde |
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| PubChem CID | 58313754 |
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| Molecular Formula | C21H25ClN6O2 |
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| Molecular Weight | 428.92 g/mol |
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| Exact Mass | 428.17 |
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| IUPAC Name | 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde |
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| SMILES | CN(C)CCCOc1ccc(Nc2cc(NC3CC3)n3ncc(C=O)c3n2)cc1Cl |
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| InChI | InChI=1S/C21H25ClN6O2/c1-27(2)8-3-9-30-18-7-6-16(10-17(18)22)24-19-11-20(25-15-4-5-15)28-21(26-19)14(13-29)12-23-28/h6-7,10-13,15,25H,3-5,8-9H2,1-2H3,(H,24,26) |
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| InChIKey | SNBVYHMCKUKWCW-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 83.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 30 |
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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 | 428.92 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 58313754) is 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CN(C)CCCOc1ccc(Nc2cc(NC3CC3)n3ncc(C=O)c3n2)cc1Cl.
What is the InChIKey of 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is SNBVYHMCKUKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-27(2)8-3-9-30-18-7-6-16(10-17(18)22)24-19-11-20(25-15-4-5-15)28-21(26-19)14(13-29)12-23-28/h6-7,10-13,15,25H,3-5,8-9H2,1-2H3,(H,24,26).
What are the key properties of 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 428.92 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 58313754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).