About N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 134130282) has the molecular formula C27H34N8O2S
and a molecular weight of 534.69 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| PubChem CID | 134130282 |
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| Molecular Formula | C27H34N8O2S |
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| Molecular Weight | 534.69 g/mol |
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| Exact Mass | 534.25 |
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| IUPAC Name | N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| SMILES | Cc1cc(Nc2ncc(C#N)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)ccc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C27H34N8O2S/c1-19-15-22(9-10-24(19)35-13-11-34(5)12-14-35)31-26-29-18-20(17-28)25(32-26)30-21-7-6-8-23(16-21)38(36,37)33-27(2,3)4/h6-10,15-16,18,33H,11-14H2,1-5H3,(H2,29,30,31,32) |
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| InChIKey | BSPOXGNPEWSHFF-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 126.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.69 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 134130282) is N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cc(Nc2ncc(C#N)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is BSPOXGNPEWSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-19-15-22(9-10-24(19)35-13-11-34(5)12-14-35)31-26-29-18-20(17-28)25(32-26)30-21-7-6-8-23(16-21)38(36,37)33-27(2,3)4/h6-10,15-16,18,33H,11-14H2,1-5H3,(H2,29,30,31,32).
What are the key properties of N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 534.69 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134130282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).