About tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate
tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 68668760) has the molecular formula C30H32N8O4S
and a molecular weight of 600.71 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate |
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| PubChem CID | 68668760 |
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| Molecular Formula | C30H32N8O4S |
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| Molecular Weight | 600.71 g/mol |
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| Exact Mass | 600.23 |
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| IUPAC Name | tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate |
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| SMILES | Cn1cc(-c2cnc3c(c2)c(-c2cncc(N4CCN(C(=O)OC(C)(C)C)CC4)n2)cn3S(=O)(=O)c2ccccc2)cn1 |
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| InChI | InChI=1S/C30H32N8O4S/c1-30(2,3)42-29(39)37-12-10-36(11-13-37)27-18-31-17-26(34-27)25-20-38(43(40,41)23-8-6-5-7-9-23)28-24(25)14-21(15-32-28)22-16-33-35(4)19-22/h5-9,14-20H,10-13H2,1-4H3 |
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| InChIKey | ROYSAOUJGYRGHJ-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 128.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.71 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate (CID 68668760) is tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate is Cn1cc(-c2cnc3c(c2)c(-c2cncc(N4CCN(C(=O)OC(C)(C)C)CC4)n2)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is ROYSAOUJGYRGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4S/c1-30(2,3)42-29(39)37-12-10-36(11-13-37)27-18-31-17-26(34-27)25-20-38(43(40,41)23-8-6-5-7-9-23)28-24(25)14-21(15-32-28)22-16-33-35(4)19-22/h5-9,14-20H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 600.71 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68668760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).