C128H113ClF2N32O10 — CID 159414002
4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide (PubChem CID 159414002) has the molecular formula C128H113ClF2N32O10 and a molecular weight of 2332.97 g/mol. Its IUPAC name is 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide.
| Compound Name | 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide |
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| PubChem CID | 159414002 |
| Molecular Formula | C128H113ClF2N32O10 |
| Molecular Weight | 2332.97 g/mol |
| Exact Mass | 2330.90 |
| IUPAC Name | 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide |
| SMILES | Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)c(F)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(Cl)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(F)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)nccc4c3)c2O)cc1.[H]/N=C(\N)c1ccc(Nc2ncnc(-c3ccc(C)cc3)c2O)cc1O.[H]/N=C(\N)c1ccc2nc(-c3ncnc(-c4ccccc4)c3O)[nH]c2c1 |
| InChI | InChI=1S/C20H17N5O.C18H17ClN4O.C18H15FN4O2.C18H17FN4O.C18H14N6O.C18H17N5O2.C18H16N4O2/c1-12-2-4-13(5-3-12)17-18(26)20(24-11-23-17)25-15-6-7-16-14(10-15)8-9-22-19(16)21;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;1-10-2-4-11(5-3-10)15-16(24)18(22-9-21-15)23-12-6-7-13(17(20)25)14(19)8-12;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;19-17(20)11-6-7-12-13(8-11)24-18(23-12)15-16(25)14(21-9-22-15)10-4-2-1-3-5-10;1-10-2-4-11(5-3-10)15-16(25)18(22-9-21-15)23-12-6-7-13(17(19)20)14(24)8-12;1-11-2-4-12(5-3-11)15-16(23)18(21-10-20-15)22-14-8-6-13(7-9-14)17(19)24/h2-11,26H,1H3,(H2,21,22)(H,23,24,25);2-8,10,24H,9,20H2,1H3,(H,21,22,23);2-9,24H,1H3,(H2,20,25)(H,21,22,23);2-8,10,24H,9,20H2,1H3,(H,21,22,23);1-9,25H,(H3,19,20)(H,23,24);2-9,24-25H,1H3,(H3,19,20)(H,21,22,23);2-10,23H,1H3,(H2,19,24)(H,20,21,22) |
| InChIKey | LOXVXIVRGPUSLO-UHFFFAOYSA-N |
| XLogP | 23.25 |
| TPSA | 720.03 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2332.97 |
| LogP ≤ 5 | 23.25 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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