A1ADB
Summary
| Name: | N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide |
| Formula: | C33 H35 N9 O |
| Formal charge: | 0 |
| Formula weight: | 573.691 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[(2-azanyl-6-methyl-pyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(quinolin-4-ylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cc(nc(N)n1)Nc1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c1)CN1CCN(C)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C33H35N9O/c1-22-16-31(40-33(34)36-22)38-26-17-23(21-42-14-12-41(2)13-15-42)18-27(20-26)39-32(43)24-6-5-7-25(19-24)37-30-10-11-35-29-9-4-3-8-28(29)30/h3-11,16-20H,12-15,21H2,1-2H3,(H,35,37)(H,39,43)(H3,34,36,38,40) |
| InChIKey | InChI | 1.06 | HSJHGRCPBQHRPX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc(Nc6cc(C)nc(N)n6)c2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc(Nc6cc(C)nc(N)n6)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C |
