K8N
Summary
| Name: | (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol |
| Synonyms: | JNJ45031882 |
| Formula: | C22 H23 Br N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 483.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | DBSMLQTUDJVICQ-CJODITQLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5c(N)ncnc45)ccc2cc1Br |
| SMILES | CACTVS | 3.385 | Nc1nc2cc(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncnc45)ccc2cc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c(nc2cc1CC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4ncnc5N)N)Br |
