About 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 45485762) has the molecular formula C32H35N7O
and a molecular weight of 533.68 g/mol. Its IUPAC name is 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile |
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| PubChem CID | 45485762 |
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| Molecular Formula | C32H35N7O |
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| Molecular Weight | 533.68 g/mol |
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| Exact Mass | 533.29 |
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| IUPAC Name | 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile |
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| SMILES | Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(CCN(C)C)CC4)ccc3o2)ccc2[nH]ccc12 |
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| InChI | InChI=1S/C32H35N7O/c1-22-26-8-9-35-29(26)6-5-28(22)36-32-25(18-33)19-34-20-27(32)31-17-24-16-23(4-7-30(24)40-31)21-39-14-12-38(13-15-39)11-10-37(2)3/h4-9,16-17,19-20,35H,10-15,21H2,1-3H3,(H,34,36) |
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| InChIKey | HDYPWSDXJZTYPP-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 87.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.68 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 45485762) is 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(CCN(C)C)CC4)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is HDYPWSDXJZTYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O/c1-22-26-8-9-35-29(26)6-5-28(22)36-32-25(18-33)19-34-20-27(32)31-17-24-16-23(4-7-30(24)40-31)21-39-14-12-38(13-15-39)11-10-37(2)3/h4-9,16-17,19-20,35H,10-15,21H2,1-3H3,(H,34,36).
What are the key properties of 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 533.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 45485762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).