About [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 25143951) has the molecular formula C28H33N7O2
and a molecular weight of 499.62 g/mol. Its IUPAC name is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| PubChem CID | 25143951 |
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| Molecular Formula | C28H33N7O2 |
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| Molecular Weight | 499.62 g/mol |
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| Exact Mass | 499.27 |
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| IUPAC Name | [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12 |
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| InChI | InChI=1S/C28H33N7O2/c1-33(2)10-11-34-12-14-35(15-13-34)28(36)22-16-19(8-9-24(22)29)20-17-23-26(31-32-27(23)30-18-20)21-6-4-5-7-25(21)37-3/h4-9,16-18H,10-15,29H2,1-3H3,(H,30,31,32) |
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| InChIKey | PBWIIFROESAOIR-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 103.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 |
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| MW ≤ 500 | 499.62 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 25143951) is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is PBWIIFROESAOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-33(2)10-11-34-12-14-35(15-13-34)28(36)22-16-19(8-9-24(22)29)20-17-23-26(31-32-27(23)30-18-20)21-6-4-5-7-25(21)37-3/h4-9,16-18H,10-15,29H2,1-3H3,(H,30,31,32).
What are the key properties of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 499.62 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25143951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).