About tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate (PubChem CID 90008296) has the molecular formula C29H31ClN4O4S
and a molecular weight of 567.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate |
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| PubChem CID | 90008296 |
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| Molecular Formula | C29H31ClN4O4S |
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| Molecular Weight | 567.11 g/mol |
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| Exact Mass | 566.18 |
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| IUPAC Name | tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate |
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| SMILES | Cc1ccc(S(=O)(=O)n2c(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc3c(Cl)ncnc32)cc1 |
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| InChI | InChI=1S/C29H31ClN4O4S/c1-19-5-11-23(12-6-19)39(36,37)34-25(17-24-26(30)31-18-32-27(24)34)22-9-7-20(8-10-22)21-13-15-33(16-14-21)28(35)38-29(2,3)4/h5-12,17-18,21H,13-16H2,1-4H3 |
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| InChIKey | PCQXCLVWLSYDJY-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 94.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.11 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate (CID 90008296) is tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc3c(Cl)ncnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is PCQXCLVWLSYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-19-5-11-23(12-6-19)39(36,37)34-25(17-24-26(30)31-18-32-27(24)34)22-9-7-20(8-10-22)21-13-15-33(16-14-21)28(35)38-29(2,3)4/h5-12,17-18,21H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 567.11 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90008296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).