About 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537561) has the molecular formula C30H31N5O4S
and a molecular weight of 557.68 g/mol. Its IUPAC name is 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537561 |
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| Molecular Formula | C30H31N5O4S |
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| Molecular Weight | 557.68 g/mol |
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| Exact Mass | 557.21 |
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| IUPAC Name | 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1 |
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| InChI | InChI=1S/C30H31N5O4S/c1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25/h2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33) |
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| InChIKey | JRRFVMCKPCBTAC-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 111.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.68 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537561) is 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is JRRFVMCKPCBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25/h2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33).
What are the key properties of 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 557.68 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).