65C
Summary
| Name: | CHIR99021 |
| Synonyms: | 6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile |
| Formula: | C22 H18 Cl2 N8 |
| Formal charge: | 0 |
| Formula weight: | 465.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.4 | 6-[2-[[4-(2,4-dichlorophenyl)-5-(4-methyl-1~{H}-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4nc(c2c(c1ccc(Cl)cc1Cl)nc(nc2)NCCNc3ccc(cn3)C#N)nc4C |
| InChI | InChI | 1.03 | InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32) |
| InChIKey | InChI | 1.03 | AQGNHMOJWBZFQQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N |
