VX6
Summary
| Name: | CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE |
| Formula: | C23 H28 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 464.586 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[4-({4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-2H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 |
| SMILES | CACTVS | 3.341 | CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
| InChI | InChI | 1.03 | InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) |
| InChIKey | InChI | 1.03 | GCIKSSRWRFVXBI-UHFFFAOYSA-N |
