2OL
Summary
| Name: | 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol |
| Formula: | C22 H26 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 406.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol |
| OpenEye OEToolkits | 1.7.6 | 1-[2-[3-(2-azanylpyrimidin-4-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27) |
| InChIKey | InChI | 1.03 | RZXMIHOUHYSGJO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4 |
| SMILES | CACTVS | 3.385 | COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O |
