About 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile
3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile (PubChem CID 67436523) has the molecular formula C27H21FN8
and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile.
Molecular Properties
| Compound Name | 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile |
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| PubChem CID | 67436523 |
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| Molecular Formula | C27H21FN8 |
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| Molecular Weight | 476.52 g/mol |
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| Exact Mass | 476.19 |
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| IUPAC Name | 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile |
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| SMILES | CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(C#N)cc4F)nccc23)ncn1 |
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| InChI | InChI=1S/C27H21FN8/c1-16-5-7-19-18(9-11-32-26(19)35-22-8-6-17(14-29)12-21(22)28)25(16)36-27-20(4-3-10-31-27)23-13-24(30-2)34-15-33-23/h3-13,15H,1-2H3,(H,31,36)(H,32,35)(H,30,33,34) |
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| InChIKey | WXRCGGXYPFKHFN-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 111.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.52 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile (CID 67436523) is 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile is CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(C#N)cc4F)nccc23)ncn1.
What is the InChIKey of 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile?
The InChIKey is WXRCGGXYPFKHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8/c1-16-5-7-19-18(9-11-32-26(19)35-22-8-6-17(14-29)12-21(22)28)25(16)36-27-20(4-3-10-31-27)23-13-24(30-2)34-15-33-23/h3-13,15H,1-2H3,(H,31,36)(H,32,35)(H,30,33,34).
What are the key properties of 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile?
3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile has a molecular weight of 476.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-methyl-5-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]isoquinolin-1-yl]amino]benzonitrile is sourced from PubChem (CID 67436523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).