C87H78Cl5F4N27O7S3 — CID 159236127
4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluorophenyl]-N-methylbenzamide;5-chloro-2-N-[2-fluoro-5-methyl-4-(4-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenesulfonamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzenesulfonamide (PubChem CID 159236127) has the molecular formula C87H78Cl5F4N27O7S3 and a molecular weight of 1963.22 g/mol. Its IUPAC name is 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluorophenyl]-N-methylbenzamide;5-chloro-2-N-[2-fluoro-5-methyl-4-(4-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenesulfonamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzenesulfonamide.
| Compound Name | 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluorophenyl]-N-methylbenzamide;5-chloro-2-N-[2-fluoro-5-methyl-4-(4-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenesulfonamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzenesulfonamide |
|---|---|
| PubChem CID | 159236127 |
| Molecular Formula | C87H78Cl5F4N27O7S3 |
| Molecular Weight | 1963.22 g/mol |
| Exact Mass | 1959.41 |
| IUPAC Name | 4-[2-chloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluorophenyl]-N-methylbenzamide;5-chloro-2-N-[2-fluoro-5-methyl-4-(4-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenesulfonamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzenesulfonamide |
| SMILES | CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2Cl)cc1.CNS(=O)(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(S(C)(=O)=O)cc4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(S(N)(=O)=O)cc4)cc3F)ncc2Cl)n[nH]1 |
| InChI | InChI=1S/C22H18Cl2FN7O.C22H21ClFN7O2S.C22H20ClFN6O2S.C21H19ClFN7O2S/c1-11-7-19(32-31-11)29-20-16(24)10-27-22(30-20)28-18-9-15(23)14(8-17(18)25)12-3-5-13(6-4-12)21(33)26-2;1-12-8-19(18(24)10-16(12)14-4-6-15(7-5-14)34(32,33)25-3)27-22-26-11-17(23)21(29-22)28-20-9-13(2)30-31-20;1-12-8-19(18(24)10-16(12)14-4-6-15(7-5-14)33(3,31)32)26-22-25-11-17(23)21(28-22)27-20-9-13(2)29-30-20;1-11-7-18(17(23)9-15(11)13-3-5-14(6-4-13)33(24,31)32)26-21-25-10-16(22)20(28-21)27-19-8-12(2)29-30-19/h3-10H,1-2H3,(H,26,33)(H3,27,28,29,30,31,32);4-11,25H,1-3H3,(H3,26,27,28,29,30,31);4-11H,1-3H3,(H3,25,26,27,28,29,30);3-10H,1-2H3,(H2,24,31,32)(H3,25,26,27,28,29,30) |
| InChIKey | KTMLTYFSPSQEPB-UHFFFAOYSA-N |
| XLogP | 19.72 |
| TPSA | 483.65 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 133 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1963.22 |
| LogP ≤ 5 | 19.72 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 27 |