5N1
Summary
| Name: | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine |
| Formula: | C22 H21 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 387.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | NRVDPWMGAWNSHR-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4 |
