About [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 25062902) has the molecular formula C29H33FN6O2
and a molecular weight of 516.62 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| PubChem CID | 25062902 |
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| Molecular Formula | C29H33FN6O2 |
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| Molecular Weight | 516.62 g/mol |
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| Exact Mass | 516.26 |
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| IUPAC Name | [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12 |
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| InChI | InChI=1S/C29H33FN6O2/c1-34(2)8-9-35-10-12-36(13-11-35)29(37)23-14-19(16-25(30)27(23)31)20-15-22-24(18-33-28(22)32-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18H,8-13,31H2,1-3H3,(H,32,33) |
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| InChIKey | WUQXCXOCVOVSDS-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 90.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 516.62 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 25062902) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-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)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is WUQXCXOCVOVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-34(2)8-9-35-10-12-36(13-11-35)29(37)23-14-19(16-25(30)27(23)31)20-15-22-24(18-33-28(22)32-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18H,8-13,31H2,1-3H3,(H,32,33).
What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 516.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25062902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).