About N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 118889622) has the molecular formula C27H35N7O2S
and a molecular weight of 521.69 g/mol. Its IUPAC name is N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| PubChem CID | 118889622 |
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| Molecular Formula | C27H35N7O2S |
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| Molecular Weight | 521.69 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide |
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| SMILES | Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC1CCC1 |
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| InChI | InChI=1S/C27H35N7O2S/c1-19-7-8-23(17-25(19)37(35,36)32-22-5-4-6-22)29-26-20(2)18-28-27(31-26)30-21-9-11-24(12-10-21)34-15-13-33(3)14-16-34/h7-12,17-18,22,32H,4-6,13-16H2,1-3H3,(H2,28,29,30,31) |
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| InChIKey | ZIGJVZUJZXWJFW-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 102.49 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.69 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 118889622) is N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ZIGJVZUJZXWJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-19-7-8-23(17-25(19)37(35,36)32-22-5-4-6-22)29-26-20(2)18-28-27(31-26)30-21-9-11-24(12-10-21)34-15-13-33(3)14-16-34/h7-12,17-18,22,32H,4-6,13-16H2,1-3H3,(H2,28,29,30,31).
What are the key properties of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 521.69 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118889622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).