About 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 88580005) has the molecular formula C29H25N7O3
and a molecular weight of 519.57 g/mol. Its IUPAC name is 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.
Molecular Properties
| Compound Name | 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde |
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| PubChem CID | 88580005 |
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| Molecular Formula | C29H25N7O3 |
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| Molecular Weight | 519.57 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde |
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| SMILES | Nc1c(C=O)c(C2CCN(C(=O)c3ncccc3O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12 |
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| InChI | InChI=1S/C29H25N7O3/c30-27-22(17-37)25(19-10-13-35(14-11-19)29(39)26-24(38)7-4-12-31-26)34-28-21(16-33-36(27)28)20-8-9-23(32-15-20)18-5-2-1-3-6-18/h1-9,12,15-17,19,38H,10-11,13-14,30H2 |
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| InChIKey | KCQJKZWZBAOPQD-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 139.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.57 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 88580005) is 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is Nc1c(C=O)c(C2CCN(C(=O)c3ncccc3O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The InChIKey is KCQJKZWZBAOPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c30-27-22(17-37)25(19-10-13-35(14-11-19)29(39)26-24(38)7-4-12-31-26)34-28-21(16-33-36(27)28)20-8-9-23(32-15-20)18-5-2-1-3-6-18/h1-9,12,15-17,19,38H,10-11,13-14,30H2.
What are the key properties of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 519.57 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88580005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).