C157H166B3ClF2IK4N16O18P5Pd — CID 159907910
dipotassium;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(5-fluoropyrimidin-4-yl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4-chloro-5-fluoropyrimidine;oxido-oxidooxy-oxophosphanium;palladium;potassiopotassium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane);acetate (PubChem CID 159907910) has the molecular formula C157H166B3ClF2IK4N16O18P5Pd and a molecular weight of 3215.62 g/mol. Its IUPAC name is dipotassium;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(5-fluoropyrimidin-4-yl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4-chloro-5-fluoropyrimidine;oxido-oxidooxy-oxophosphanium;palladium;potassiopotassium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane);acetate.
| Compound Name | dipotassium;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(5-fluoropyrimidin-4-yl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4-chloro-5-fluoropyrimidine;oxido-oxidooxy-oxophosphanium;palladium;potassiopotassium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane);acetate |
|---|---|
| PubChem CID | 159907910 |
| Molecular Formula | C157H166B3ClF2IK4N16O18P5Pd |
| Molecular Weight | 3215.62 g/mol |
| Exact Mass | 3212.78 |
| IUPAC Name | dipotassium;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(5-fluoropyrimidin-4-yl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4-chloro-5-fluoropyrimidine;oxido-oxidooxy-oxophosphanium;palladium;potassiopotassium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane);acetate |
| SMILES | CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ncncc4F)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(I)cc3)nc2)CC1.CC(=O)[O-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1cncnc1Cl.O=[P+]([O-])O[O-].[K+].[K+].[K][K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C25H33BN4O4.C23H23FN6O2.C19H21IN4O2.4C18H15P.C12H24B2O4.C4H2ClFN2.C2H4O2.4K.HO4P.Pd/c1-18(31)29-12-14-30(15-13-29)21-10-11-22(27-17-21)28-23(32)16-19-6-8-20(9-7-19)26-33-24(2,3)25(4,5)34-26;1-16(31)29-8-10-30(11-9-29)19-6-7-21(26-13-19)28-22(32)12-17-2-4-18(5-3-17)23-20(24)14-25-15-27-23;1-14(25)23-8-10-24(11-9-23)17-6-7-18(21-13-17)22-19(26)12-15-2-4-16(20)5-3-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-3(6)1-7-2-8-4;1-2(3)4;;;;;1-4-5(2)3;/h6-11,17H,12-16H2,1-5H3,(H,27,28,32);2-7,13-15H,8-12H2,1H3,(H,26,28,32);2-7,13H,8-12H2,1H3,(H,21,22,26);4*1-15H;1-8H3;1-2H;1H3,(H,3,4);;;;;1H;/q;;;;;;;;;;;;2*+1;;/p-2 |
| InChIKey | NWUQFBJIEVEORM-UHFFFAOYSA-L |
| XLogP | 14.89 |
| TPSA | 416.11 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 208 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3215.62 |
| LogP ≤ 5 | 14.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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