4DJ
Summary
| Name: | 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol |
| Formula: | C22 H22 N8 O |
| Formal charge: | 0 |
| Formula weight: | 414.463 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol |
| OpenEye OEToolkits | 1.9.2 | 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5 |
| InChI | InChI | 1.03 | InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27) |
| InChIKey | InChI | 1.03 | VKBDFJNINXDOJC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12 |
| SMILES | CACTVS | 3.385 | Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5 |
