About [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 59836049) has the molecular formula C29H26N6O2
and a molecular weight of 490.57 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone |
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| PubChem CID | 59836049 |
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| Molecular Formula | C29H26N6O2 |
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| Molecular Weight | 490.57 g/mol |
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| Exact Mass | 490.21 |
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| IUPAC Name | [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ccncc5)CC4)c3)cc12 |
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| InChI | InChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)27-25-18-22(19-31-28(25)33-32-27)20-5-4-6-21(17-20)29(36)35-15-13-34(14-16-35)23-9-11-30-12-10-23/h2-12,17-19H,13-16H2,1H3,(H,31,32,33) |
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| InChIKey | STAKHVXUZMQEOK-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 87.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 490.57 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 59836049) is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ccncc5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is STAKHVXUZMQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)27-25-18-22(19-31-28(25)33-32-27)20-5-4-6-21(17-20)29(36)35-15-13-34(14-16-35)23-9-11-30-12-10-23/h2-12,17-19H,13-16H2,1H3,(H,31,32,33).
What are the key properties of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 490.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).