About 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 88580049) has the molecular formula C28H25N9O2
and a molecular weight of 519.57 g/mol. Its IUPAC name is 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.
Molecular Properties
| Compound Name | 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde |
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| PubChem CID | 88580049 |
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| Molecular Formula | C28H25N9O2 |
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| Molecular Weight | 519.57 g/mol |
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| Exact Mass | 519.21 |
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| IUPAC Name | 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde |
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| SMILES | Nc1cccnc1C(=O)N1CCC(c2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2C=O)CC1 |
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| InChI | InChI=1S/C28H25N9O2/c29-22-4-2-10-32-25(22)28(39)36-11-7-17(8-12-36)24-21(16-38)26(30)37-27(35-24)20(15-34-37)18-5-6-23(33-14-18)19-3-1-9-31-13-19/h1-6,9-10,13-17H,7-8,11-12,29-30H2 |
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| InChIKey | AUMZKXJBXMDFQX-UHFFFAOYSA-N |
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| XLogP | 3.24 |
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| TPSA | 158.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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 | 3.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 88580049) is 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is Nc1cccnc1C(=O)N1CCC(c2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2C=O)CC1.
What is the InChIKey of 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The InChIKey is AUMZKXJBXMDFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2/c29-22-4-2-10-32-25(22)28(39)36-11-7-17(8-12-36)24-21(16-38)26(30)37-27(35-24)20(15-34-37)18-5-6-23(33-14-18)19-3-1-9-31-13-19/h1-6,9-10,13-17H,7-8,11-12,29-30H2.
What are the key properties of 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 519.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[1-(3-aminopyridine-2-carbonyl)piperidin-4-yl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88580049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).