80H
~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-methyl-methanesulfonamide
| Created: | 2021-09-21 |
| Last modified: | 2022-08-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 48 |
| Chiral Atom Count | 0 |
| Bond Count | 51 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | ~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-methyl-methanesulfonamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-methyl-methanesulfonamide |
| Formula | C19 H17 Cl F N7 O2 S |
| Molecular Weight | 461.9 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4c(F)c(Cl)ccc4n3)[S](C)(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4c(n3)ccc(c4F)Cl)S(=O)(=O)C |
| Canonical SMILES | CACTVS | 3.385 | CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4c(F)c(Cl)ccc4n3)[S](C)(=O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4c(n3)ccc(c4F)Cl)S(=O)(=O)C |
| InChI | InChI | 1.06 | InChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-8-23-19)10-24-14-7-9-22-17(26-14)18-25-13-6-5-12(20)15(21)16(13)27-18/h3-9H,10H2,1-2H3,(H,25,27)(H,22,24,26) |
| InChIKey | InChI | 1.06 | WBFJDKLBAAHKIL-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 162368309 |
