C82H111ClN28O10S6 — CID 159247542
5-[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;1-[3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate;molecular hydrogen (PubChem CID 159247542) has the molecular formula C82H111ClN28O10S6 and a molecular weight of 1876.83 g/mol. Its IUPAC name is 5-[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;1-[3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate;molecular hydrogen.
| Compound Name | 5-[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;1-[3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate;molecular hydrogen |
|---|---|
| PubChem CID | 159247542 |
| Molecular Formula | C82H111ClN28O10S6 |
| Molecular Weight | 1876.83 g/mol |
| Exact Mass | 1874.71 |
| IUPAC Name | 5-[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;1-[3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]ethanol;5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-sulfonamide;2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]ethyl acetate;molecular hydrogen |
| SMILES | CC(=O)OCCc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.CC(O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1.NS(=O)(=O)c1ccc(-c2ccnc(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)ncc2Cl)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C18H20N6O4S2.2C18H19N5O.C14H13ClN6O2S2.C14H14N6O2S2.13H2/c1-10(25)28-7-6-12-9-20-18(14-4-5-16(29-14)30(19,26)27)22-17(12)21-15-8-13(23-24-15)11-2-3-11;1-11(24)12-2-6-14(7-3-12)18-19-9-8-16(21-18)20-17-10-15(22-23-17)13-4-5-13;1-11(24)13-3-2-4-14(9-13)18-19-8-7-16(21-18)20-17-10-15(22-23-17)12-5-6-12;15-8-6-17-14(18-11-5-9(20-21-11)7-1-2-7)19-13(8)10-3-4-12(24-10)25(16,22)23;15-24(21,22)13-4-3-11(23-13)9-5-6-16-14(17-9)18-12-7-10(19-20-12)8-1-2-8;;;;;;;;;;;;;/h4-5,8-9,11H,2-3,6-7H2,1H3,(H2,19,26,27)(H2,20,21,22,23,24);2-3,6-11,13,24H,4-5H2,1H3,(H2,19,20,21,22,23);2-4,7-12,24H,5-6H2,1H3,(H2,19,20,21,22,23);3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21);3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20);13*1H |
| InChIKey | KUWHENDXJIJAOA-UHFFFAOYSA-N |
| XLogP | 17.63 |
| TPSA | 579.69 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1876.83 |
| LogP ≤ 5 | 17.63 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 33 |