About tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139568574) has the molecular formula C28H36ClN7O4S
and a molecular weight of 602.16 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 139568574 |
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| Molecular Formula | C28H36ClN7O4S |
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| Molecular Weight | 602.16 g/mol |
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| Exact Mass | 601.22 |
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| IUPAC Name | tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate |
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| SMILES | CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl |
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| InChI | InChI=1S/C28H36ClN7O4S/c1-28(2,3)40-27(37)36-16-14-35(15-17-36)19-20-10-12-21(13-11-20)31-26-30-18-22(29)25(33-26)32-23-8-6-7-9-24(23)41(38,39)34(4)5/h6-13,18H,14-17,19H2,1-5H3,(H2,30,31,32,33) |
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| InChIKey | RSYDTBKLYRMAGX-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 120.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 602.16 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 139568574) is tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl.
What is the InChIKey of tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RSYDTBKLYRMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O4S/c1-28(2,3)40-27(37)36-16-14-35(15-17-36)19-20-10-12-21(13-11-20)31-26-30-18-22(29)25(33-26)32-23-8-6-7-9-24(23)41(38,39)34(4)5/h6-13,18H,14-17,19H2,1-5H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 602.16 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139568574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).