5YZ
Summary
| Name: | 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide |
| Formula: | C26 H30 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 486.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H30N8O2/c1-3-8-27-25(36)21-15-23(29-24-14-20(31-32-24)19-5-6-19)30-26(28-21)34-11-9-33(10-12-34)16-18-4-7-22(35)17(2)13-18/h1,4,7,13-15,19,35H,5-6,8-12,16H2,2H3,(H,27,36)(H2,28,29,30,31,32) |
| InChIKey | InChI | 1.03 | VCHMYWXCLCHLBE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(CN2CCN(CC2)c3nc(Nc4cc([nH]n4)C5CC5)cc(n3)C(=O)NCC#C)ccc1O |
| SMILES | CACTVS | 3.385 | Cc1cc(CN2CCN(CC2)c3nc(Nc4cc([nH]n4)C5CC5)cc(n3)C(=O)NCC#C)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1O)CN2CCN(CC2)c3nc(cc(n3)Nc4cc([nH]n4)C5CC5)C(=O)NCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1O)CN2CCN(CC2)c3nc(cc(n3)Nc4cc([nH]n4)C5CC5)C(=O)NCC#C |
