About 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile
4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile (PubChem CID 170673096) has the molecular formula C33H26N8O
and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile |
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| PubChem CID | 170673096 |
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| Molecular Formula | C33H26N8O |
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| Molecular Weight | 550.63 g/mol |
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| Exact Mass | 550.22 |
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| IUPAC Name | 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile |
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| SMILES | Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C#N)cc4)C3=O)cccc12 |
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| InChI | InChI=1S/C33H26N8O/c1-19-16-36-33(37-29-14-20(2)40(3)39-29)38-30(19)26-17-35-31-24(26)7-5-9-28(31)41-18-27-23(6-4-8-25(27)32(41)42)22-12-10-21(15-34)11-13-22/h4-14,16-17,35H,18H2,1-3H3,(H,36,37,38,39) |
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| InChIKey | ODGMGFVUEFTEEJ-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 115.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.63 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile (CID 170673096) is 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(C#N)cc4)C3=O)cccc12.
What is the InChIKey of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
The InChIKey is ODGMGFVUEFTEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N8O/c1-19-16-36-33(37-29-14-20(2)40(3)39-29)38-30(19)26-17-35-31-24(26)7-5-9-28(31)41-18-27-23(6-4-8-25(27)32(41)42)22-12-10-21(15-34)11-13-22/h4-14,16-17,35H,18H2,1-3H3,(H,36,37,38,39).
What are the key properties of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile has a molecular weight of 550.63 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzonitrile is sourced from PubChem (CID 170673096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).