5W2
4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide
| Created: | 2015-12-14 |
| Last modified: | 2017-02-08 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 76 |
| Chiral Atom Count | 0 |
| Bond Count | 79 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide |
| Systematic Name (OpenEye OEToolkits) | 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide |
| Formula | C28 H35 Cl F N7 O3 S |
| Molecular Weight | 604.139 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C |
| Canonical SMILES | CACTVS | 3.385 | CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C |
| InChI | InChI | 1.03 | InChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35) |
| InChIKey | InChI | 1.03 | RBZRCEPYYVFROZ-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 118889467 |
