About [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 25143660) has the molecular formula C28H32FN7O2
and a molecular weight of 517.61 g/mol. Its IUPAC name is [2-amino-3-fluoro-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-3-fluoro-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 | 25143660 |
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| Molecular Formula | C28H32FN7O2 |
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| Molecular Weight | 517.61 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | [2-amino-3-fluoro-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(-c3cc(F)c(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12 |
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| InChI | InChI=1S/C28H32FN7O2/c1-34(2)8-9-35-10-12-36(13-11-35)28(37)21-14-18(16-23(29)25(21)30)19-15-22-26(32-33-27(22)31-17-19)20-6-4-5-7-24(20)38-3/h4-7,14-17H,8-13,30H2,1-3H3,(H,31,32,33) |
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| InChIKey | KCQCPXYCDBNJOE-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.61 |
| LogP ≤ 5 | 3.34 |
| 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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Analyze [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-amino-3-fluoro-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-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 25143660) is [2-amino-3-fluoro-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-3-fluoro-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-3-fluoro-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(-c3cc(F)c(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is KCQCPXYCDBNJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-34(2)8-9-35-10-12-36(13-11-35)28(37)21-14-18(16-23(29)25(21)30)19-15-22-26(32-33-27(22)31-17-19)20-6-4-5-7-24(20)38-3/h4-7,14-17H,8-13,30H2,1-3H3,(H,31,32,33).
What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[2-amino-3-fluoro-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 517.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-fluoro-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 25143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).