C92H89Cl4FN26O8S — CID 158118819
5-chloro-2-N-[2-fluoro-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-methoxy-5-methyl-4-phenylphenyl)-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-(2-hydroxyethoxy)-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-hydroxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 158118819) has the molecular formula C92H89Cl4FN26O8S and a molecular weight of 1879.77 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-methoxy-5-methyl-4-phenylphenyl)-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-(2-hydroxyethoxy)-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-hydroxy-2-methylphenyl]-N-methylbenzamide.
| Compound Name | 5-chloro-2-N-[2-fluoro-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-methoxy-5-methyl-4-phenylphenyl)-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-(2-hydroxyethoxy)-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-hydroxy-2-methylphenyl]-N-methylbenzamide |
|---|---|
| PubChem CID | 158118819 |
| Molecular Formula | C92H89Cl4FN26O8S |
| Molecular Weight | 1879.77 g/mol |
| Exact Mass | 1876.58 |
| IUPAC Name | 5-chloro-2-N-[2-fluoro-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-(2-methoxy-5-methyl-4-phenylphenyl)-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-(2-hydroxyethoxy)-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-hydroxy-2-methylphenyl]-N-methylbenzamide |
| SMILES | CNC(=O)c1ccc(-c2cc(O)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OCCO)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.Cc1cc(Nc2nc(Nc3cc(C)c(-c4cccc(S(C)(=O)=O)c4)cc3F)ncc2Cl)n[nH]1 |
| InChI | InChI=1S/C25H26ClN7O3.C23H22ClN7O2.C22H20ClFN6O2S.C22H21ClN6O/c1-14-10-20(29-25-28-13-19(26)23(31-25)30-22-11-15(2)32-33-22)21(36-9-8-34)12-18(14)16-4-6-17(7-5-16)24(35)27-3;1-12-8-18(19(32)10-16(12)14-4-6-15(7-5-14)22(33)25-3)27-23-26-11-17(24)21(29-23)28-20-9-13(2)30-31-20;1-12-7-19(18(24)10-16(12)14-5-4-6-15(9-14)33(3,31)32)26-22-25-11-17(23)21(28-22)27-20-8-13(2)29-30-20;1-13-9-18(19(30-3)11-16(13)15-7-5-4-6-8-15)25-22-24-12-17(23)21(27-22)26-20-10-14(2)28-29-20/h4-7,10-13,34H,8-9H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33);4-11,32H,1-3H3,(H,25,33)(H3,26,27,28,29,30,31);4-11H,1-3H3,(H3,25,26,27,28,29,30);4-12H,1-3H3,(H3,24,25,26,27,28,29) |
| InChIKey | FRIVGTJVGSJPTK-UHFFFAOYSA-N |
| XLogP | 19.84 |
| TPSA | 465.34 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1879.77 |
| LogP ≤ 5 | 19.84 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'} |
|---|