56G
Summary
| Name: | N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide |
| Formula: | C22 H26 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 434.494 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide |
| OpenEye OEToolkits | 1.9.2 | N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28) |
| InChIKey | InChI | 1.03 | PSWJMRDJPWAQDI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C |
