About 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742463) has the molecular formula C30H32N8O3
and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
Molecular Properties
| Compound Name | 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| PubChem CID | 126742463 |
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| Molecular Formula | C30H32N8O3 |
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| Molecular Weight | 552.64 g/mol |
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| Exact Mass | 552.26 |
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| IUPAC Name | 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| SMILES | CC(C)c1nn(-c2cccc(N3CCOCC3)c2)c2nc(C(=O)O)cc(-c3cnc(N4CCC(C#N)CC4)nc3)c12 |
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| InChI | InChI=1S/C30H32N8O3/c1-19(2)27-26-24(21-17-32-30(33-18-21)37-8-6-20(16-31)7-9-37)15-25(29(39)40)34-28(26)38(35-27)23-5-3-4-22(14-23)36-10-12-41-13-11-36/h3-5,14-15,17-20H,6-13H2,1-2H3,(H,39,40) |
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| InChIKey | KKKAEPVZDQRTOE-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 133.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.64 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742463) is 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(N3CCOCC3)c2)c2nc(C(=O)O)cc(-c3cnc(N4CCC(C#N)CC4)nc3)c12.
What is the InChIKey of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is KKKAEPVZDQRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-19(2)27-26-24(21-17-32-30(33-18-21)37-8-6-20(16-31)7-9-37)15-25(29(39)40)34-28(26)38(35-27)23-5-3-4-22(14-23)36-10-12-41-13-11-36/h3-5,14-15,17-20H,6-13H2,1-2H3,(H,39,40).
What are the key properties of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).