C92H85Cl4F3N28O4 — CID 159752893
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-difluorophenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylphenyl]-N-methylbenzamide (PubChem CID 159752893) has the molecular formula C92H85Cl4F3N28O4 and a molecular weight of 1845.69 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-difluorophenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylphenyl]-N-methylbenzamide.
| Compound Name | 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-difluorophenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylphenyl]-N-methylbenzamide |
|---|---|
| PubChem CID | 159752893 |
| Molecular Formula | C92H85Cl4F3N28O4 |
| Molecular Weight | 1845.69 g/mol |
| Exact Mass | 1842.60 |
| IUPAC Name | 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-difluorophenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylphenyl]-N-methylbenzamide |
| SMILES | CNC(=O)c1ccc(-c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2F)cc1.CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2F)cc1.Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(C(N)=O)cc4)cc3C)ncc2Cl)n[nH]1 |
| InChI | InChI=1S/C24H24ClN7O.C23H21ClFN7O.C23H22ClN7O.C22H18ClF2N7O/c1-13-10-20(14(2)9-18(13)16-5-7-17(8-6-16)23(33)26-4)28-24-27-12-19(25)22(30-24)29-21-11-15(3)31-32-21;1-12-8-16(14-4-6-15(7-5-14)22(33)26-3)18(25)10-19(12)28-23-27-11-17(24)21(30-23)29-20-9-13(2)31-32-20;1-12-9-19(13(2)8-17(12)15-4-6-16(7-5-15)21(25)32)27-23-26-11-18(24)22(29-23)28-20-10-14(3)30-31-20;1-11-7-19(32-31-11)29-20-15(23)10-27-22(30-20)28-18-9-16(24)14(8-17(18)25)12-3-5-13(6-4-12)21(33)26-2/h5-12H,1-4H3,(H,26,33)(H3,27,28,29,30,31,32);4-11H,1-3H3,(H,26,33)(H3,27,28,29,30,31,32);4-11H,1-3H3,(H2,25,32)(H3,26,27,28,29,30,31);3-10H,1-2H3,(H,26,33)(H3,27,28,29,30,31,32) |
| InChIKey | NDWKJRLAEJUUTO-UHFFFAOYSA-N |
| XLogP | 20.40 |
| TPSA | 444.47 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 131 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1845.69 |
| LogP ≤ 5 | 20.40 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 24 |