CKN
Summary
| Name: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide |
| Formula: | C22 H33 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 427.543 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | RGHNWSCEPVZMFH-KBAYOESNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12 |
| SMILES | CACTVS | 3.385 | C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C |
