About 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine (PubChem CID 58758516) has the molecular formula C42H34N6OS
and a molecular weight of 670.84 g/mol. Its IUPAC name is 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine |
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| PubChem CID | 58758516 |
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| Molecular Formula | C42H34N6OS |
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| Molecular Weight | 670.84 g/mol |
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| Exact Mass | 670.25 |
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| IUPAC Name | 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine |
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| SMILES | CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1 |
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| InChI | InChI=1S/C42H34N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)50(49)37-21-13-6-14-22-37)33-28-45-48(29-33)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36/h3-30H,1-2H3 |
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| InChIKey | GOQGBEGAQFENQH-UHFFFAOYSA-N |
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| XLogP | 8.44 |
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| TPSA | 68.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.84 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine (CID 58758516) is 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1.
What is the InChIKey of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The InChIKey is GOQGBEGAQFENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)50(49)37-21-13-6-14-22-37)33-28-45-48(29-33)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36/h3-30H,1-2H3.
What are the key properties of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine has a molecular weight of 670.84 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 58758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).