J3N
Summary
| Name: | 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
| Formula: | C20 H22 N8 O |
| Formal charge: | 0 |
| Formula weight: | 390.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | BSJLZNJGXVKCML-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N |
