About 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea
1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 21065407) has the molecular formula C23H21BrClFN6O
and a molecular weight of 531.82 g/mol. Its IUPAC name is 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea.
Molecular Properties
| Compound Name | 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea |
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| PubChem CID | 21065407 |
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| Molecular Formula | C23H21BrClFN6O |
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| Molecular Weight | 531.82 g/mol |
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| Exact Mass | 530.06 |
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| IUPAC Name | 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea |
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| SMILES | CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)Nc1ccc(F)cc1 |
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| InChI | InChI=1S/C23H21BrClFN6O/c1-31(23(33)29-16-9-7-15(26)8-10-16)12-4-11-27-21-13-20(17-5-2-3-6-19(17)25)30-22-18(24)14-28-32(21)22/h2-3,5-10,13-14,27H,4,11-12H2,1H3,(H,29,33) |
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| InChIKey | CZMKSVIBTWKBLM-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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| TPSA | 74.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.82 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea (CID 21065407) is 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea?
The InChIKey is CZMKSVIBTWKBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClFN6O/c1-31(23(33)29-16-9-7-15(26)8-10-16)12-4-11-27-21-13-20(17-5-2-3-6-19(17)25)30-22-18(24)14-28-32(21)22/h2-3,5-10,13-14,27H,4,11-12H2,1H3,(H,29,33).
What are the key properties of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea?
1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 531.82 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 21065407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).