About 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537502) has the molecular formula C34H32N6O4S
and a molecular weight of 620.74 g/mol. Its IUPAC name is 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537502 |
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| Molecular Formula | C34H32N6O4S |
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| Molecular Weight | 620.74 g/mol |
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| Exact Mass | 620.22 |
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| IUPAC Name | 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | N#Cc1cc(-c2ncnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1 |
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| InChI | InChI=1S/C34H32N6O4S/c35-22-26-20-25(8-11-32(26)44-28-12-18-43-19-13-28)33-30-21-31(24-6-9-27(10-7-24)39-16-14-36-15-17-39)40(34(30)38-23-37-33)45(41,42)29-4-2-1-3-5-29/h1-11,20-21,23,28,36H,12-19H2 |
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| InChIKey | KADCJXSUBXUUFU-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 122.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 620.74 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537502) is 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KADCJXSUBXUUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O4S/c35-22-26-20-25(8-11-32(26)44-28-12-18-43-19-13-28)33-30-21-31(24-6-9-27(10-7-24)39-16-14-36-15-17-39)40(34(30)38-23-37-33)45(41,42)29-4-2-1-3-5-29/h1-11,20-21,23,28,36H,12-19H2.
What are the key properties of 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 620.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(benzenesulfonyl)-6-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).