3TA
Summary
| Name: | 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi one |
| Synonyms: | MLN0905 |
| Formula: | C23 H25 Cl N6 S |
| Formal charge: | 0 |
| Formula weight: | 453.003 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione |
| OpenEye OEToolkits | 1.7.2 | 9-chloranyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-pyridin-3-yl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc4cc2c(c1nc(ncc1CC(=S)N2)Nc3cc(cnc3C)CCCN(C)C)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C23H25ClN6S/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29) |
| InChIKey | InChI | 1.03 | MYVQSDVXBZNNLF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1 |
| SMILES | CACTVS | 3.370 | CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(cc(cn1)CCCN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(cc(cn1)CCCN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl |
