C97H91Cl4FN26O8 — CID 158073391
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 158073391) has the molecular formula C97H91Cl4FN26O8 and a molecular weight of 1909.78 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
| Compound Name | 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide |
|---|---|
| PubChem CID | 158073391 |
| Molecular Formula | C97H91Cl4FN26O8 |
| Molecular Weight | 1909.78 g/mol |
| Exact Mass | 1906.63 |
| IUPAC Name | 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(4-methyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide |
| SMILES | CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)ccn4)n3)cc2C)cc1.COc1cc(-c2ccc(C(=O)O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.Cc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1-c1ccc(C(N)=O)cc1 |
| InChI | InChI=1S/C26H25ClN6O2.C24H21ClFN7O.C24H24ClN7O2.C23H21ClN6O3/c1-15-9-10-29-23(11-15)32-24-20(27)14-30-26(33-24)31-21-12-16(2)19(13-22(21)35-4)17-5-7-18(8-6-17)25(34)28-3;1-12-8-20(18(26)9-16(12)13-2-6-15(7-3-13)22(27)34)29-24-28-11-17(25)23(31-24)30-21-10-19(32-33-21)14-4-5-14;1-13-9-19(20(34-4)11-17(13)15-5-7-16(8-6-15)23(33)26-3)28-24-27-12-18(25)22(30-24)29-21-10-14(2)31-32-21;1-12-8-18(19(33-3)10-16(12)14-4-6-15(7-5-14)22(31)32)26-23-25-11-17(24)21(28-23)27-20-9-13(2)29-30-20/h5-14H,1-4H3,(H,28,34)(H2,29,30,31,32,33);2-3,6-11,14H,4-5H2,1H3,(H2,27,34)(H3,28,29,30,31,32,33);5-12H,1-4H3,(H,26,33)(H3,27,28,29,30,31,32);4-11H,1-3H3,(H,31,32)(H3,25,26,27,28,29,30) |
| InChIKey | FMBTXODBRTYKOR-UHFFFAOYSA-N |
| XLogP | 21.42 |
| TPSA | 464.57 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1909.78 |
| LogP ≤ 5 | 21.42 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 27 |