5YW
Summary
| Name: | N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide |
| Formula: | C30 H26 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.552 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35) |
| InChIKey | InChI | 1.03 | LLWADQIEAQTMON-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4 |
| SMILES | CACTVS | 3.385 | CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4 |
