About 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (PubChem CID 166626022) has the molecular formula C22H24ClN7O2
and a molecular weight of 453.93 g/mol. Its IUPAC name is 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.
Molecular Properties
| Compound Name | 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide |
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| PubChem CID | 166626022 |
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| Molecular Formula | C22H24ClN7O2 |
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| Molecular Weight | 453.93 g/mol |
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| Exact Mass | 453.17 |
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| IUPAC Name | 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide |
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| SMILES | O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Cl)cc4)c3n2)cn1)NO |
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| InChI | InChI=1S/C22H24ClN7O2/c23-17-6-8-19(9-7-17)30-12-10-16-13-24-22(27-21(16)30)26-18-14-25-29(15-18)11-4-2-1-3-5-20(31)28-32/h6-10,12-15,32H,1-5,11H2,(H,28,31)(H,24,26,27) |
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| InChIKey | QSSQMXDNNSWKPH-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 109.89 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 453.93 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (CID 166626022) is 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Cl)cc4)c3n2)cn1)NO.
What is the InChIKey of 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is QSSQMXDNNSWKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c23-17-6-8-19(9-7-17)30-12-10-16-13-24-22(27-21(16)30)26-18-14-25-29(15-18)11-4-2-1-3-5-20(31)28-32/h6-10,12-15,32H,1-5,11H2,(H,28,31)(H,24,26,27).
What are the key properties of 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 453.93 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 166626022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).