XSH
Summary
| Name: | ~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide |
| Formula: | C21 H26 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 410.47 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H26N6O3/c1-3-5-16(24-13(2)28)20(29)27-10-8-14(9-11-27)12-30-17-7-4-6-15-18(17)19(22)26-21(23)25-15/h1,4,6-7,14,16H,5,8-12H2,2H3,(H,24,28)(H4,22,23,25,26)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | KEUMDTOQJJKEPR-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23 |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2cccc3c2c(nc(n3)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CC#C)C(=O)N1CCC(CC1)COc2cccc3c2c(nc(n3)N)N |
