About [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 59836111) has the molecular formula C27H32N8O2
and a molecular weight of 500.61 g/mol. Its IUPAC name is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[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]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| PubChem CID | 59836111 |
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| Molecular Formula | C27H32N8O2 |
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| Molecular Weight | 500.61 g/mol |
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| Exact Mass | 500.26 |
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| IUPAC Name | [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3cnc(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12 |
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| InChI | InChI=1S/C27H32N8O2/c1-33(2)8-9-34-10-12-35(13-11-34)27(36)22-15-19(16-29-25(22)28)18-14-21-24(31-32-26(21)30-17-18)20-6-4-5-7-23(20)37-3/h4-7,14-17H,8-13H2,1-3H3,(H2,28,29)(H,30,31,32) |
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| InChIKey | RGRVWFMTWQIABT-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 116.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.61 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[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-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[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]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 59836111) is [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[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]-3-pyridinyl]-[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]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cnc(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]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is RGRVWFMTWQIABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-33(2)8-9-34-10-12-35(13-11-34)27(36)22-15-19(16-29-25(22)28)18-14-21-24(31-32-26(21)30-17-18)20-6-4-5-7-23(20)37-3/h4-7,14-17H,8-13H2,1-3H3,(H2,28,29)(H,30,31,32).
What are the key properties of [2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 500.61 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-pyridinyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59836111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).