RW3
Summary
| Name: | N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide |
| Formula: | C29 H28 N10 O S |
| Formal charge: | 0 |
| Formula weight: | 564.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide |
| OpenEye OEToolkits | 1.6.1 | N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1nc2ccc(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47 |
| SMILES | CACTVS | 3.352 | CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N |
| InChI | InChI | 1.03 | InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40) |
| InChIKey | InChI | 1.03 | PROYLAOFEKHQGS-UHFFFAOYSA-N |
