C0N
Summary
| Name: | 2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide |
| Formula: | C25 H25 N8 O5 S |
| Formal charge: | 1 |
| Formula weight: | 549.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[4-[bis(oxidanylidene)-$l^{5}-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H24N8O5S/c1-2-9-26-23(34)20-15-21(28-22-14-19(30-31-22)16-3-4-16)29-25(27-20)33-12-10-32(11-13-33)24(35)17-5-7-18(8-6-17)38-39(36)37/h1,5-8,14-16H,3-4,9-13H2,(H2-,26,27,28,29,30,31,34)/p+1 |
| InChIKey | InChI | 1.06 | VFSFZYIOAHMZEA-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5 |
| SMILES | CACTVS | 3.385 | O=C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)C(=O)c3ccc(cc3)O[S+](=O)=O)Nc4cc([nH]n4)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)C(=O)c3ccc(cc3)O[S+](=O)=O)Nc4cc([nH]n4)C5CC5 |
