About 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile
4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile (PubChem CID 70937546) has the molecular formula C32H24ClN7O2
and a molecular weight of 574.04 g/mol. Its IUPAC name is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile.
Molecular Properties
| Compound Name | 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile |
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| PubChem CID | 70937546 |
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| Molecular Formula | C32H24ClN7O2 |
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| Molecular Weight | 574.04 g/mol |
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| Exact Mass | 573.17 |
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| IUPAC Name | 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile |
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| SMILES | Cc1cc(-c2ccncc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(Cc3ccc(CO)cc3)c12 |
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| InChI | InChI=1S/C32H24ClN7O2/c1-20-14-25(24-10-12-35-13-11-24)15-27(33)29(20)42-31-28-30(36-19-40(28)17-22-2-4-23(18-41)5-3-22)38-32(39-31)37-26-8-6-21(16-34)7-9-26/h2-15,19,41H,17-18H2,1H3,(H,37,38,39) |
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| InChIKey | OMPVBIZAWRRTJD-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 121.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 574.04 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile (CID 70937546) is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile is Cc1cc(-c2ccncc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(Cc3ccc(CO)cc3)c12.
What is the InChIKey of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
The InChIKey is OMPVBIZAWRRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN7O2/c1-20-14-25(24-10-12-35-13-11-24)15-27(33)29(20)42-31-28-30(36-19-40(28)17-22-2-4-23(18-41)5-3-22)38-32(39-31)37-26-8-6-21(16-34)7-9-26/h2-15,19,41H,17-18H2,1H3,(H,37,38,39).
What are the key properties of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile?
4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile has a molecular weight of 574.04 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[[4-(hydroxymethyl)phenyl]methyl]purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70937546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).