729
Summary
| Name: | N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| Formula: | C31 H38 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 570.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[3-[4-[(5-~{tert}-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-methyl-phenyl]-1~{H}-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(c(cc(c3nnc(NC(c2ccc(CN1CCN(CC1)C)cc2)=O)c3)cc4)C)NC(Nc5noc(c5)C(C)(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40) |
| InChIKey | InChI | 1.03 | AEOFEGDYORZHFE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
