QYQ
~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
| Created: | 2020-08-21 |
| Last modified: | 2020-12-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 65 |
| Chiral Atom Count | 2 |
| Bond Count | 68 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide |
| Formula | C24 H27 Cl F3 N5 O4 S |
| Molecular Weight | 574.015 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC |
| Canonical SMILES | CACTVS | 3.385 | CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC |
| InChI | InChI | 1.03 | InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | NVGROBHDOYRPAN-FPTDNZKUSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 155560620 |
| ChEMBL | CHEMBL4568735 |
