C150H192Br4ClKN26O19 — CID 162252680
potassium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;bis(5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-oxane]-1-one);N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;methane;N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-oxane]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide;hydrochloride (PubChem CID 162252680) has the molecular formula C150H192Br4ClKN26O19 and a molecular weight of 3057.52 g/mol. Its IUPAC name is potassium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;bis(5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-oxane]-1-one);N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;methane;N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-oxane]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide;hydrochloride.
| Compound Name | potassium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;bis(5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-oxane]-1-one);N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;methane;N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-oxane]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 162252680 |
| Molecular Formula | C150H192Br4ClKN26O19 |
| Molecular Weight | 3057.52 g/mol |
| Exact Mass | 3051.09 |
| IUPAC Name | potassium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;bis(5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-oxane]-1-one);N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;methane;N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-oxane]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide;hydrochloride |
| SMILES | BrCCOCCBr.C.C.C.C.C.C.C.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCOCC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N)c4C)cc3C23CCOCC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4C)cc3C23CCOCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(C)c3C2=O)cc1.Cc1c(N)ncnc1NC(=O)C1CC1.Cc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCOCC1.Cc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCOCC1.Cl.[K+].[OH-] |
| InChI | InChI=1S/C30H33N5O4.C26H29N5O3.C21H22BrNO3.2C18H21N5O2.C17H16BrNO2.C9H12N4O.C4H8Br2O.7CH4.ClH.K.H2O/c1-18-14-22(33-26-19(2)27(32-17-31-26)34-28(36)21-6-7-21)15-24-25(18)29(37)35(30(24)10-12-39-13-11-30)16-20-4-8-23(38-3)9-5-20;1-16-12-19(30-24-17(2)23(27)28-15-29-24)13-21-22(16)25(32)31(26(21)8-10-34-11-9-26)14-18-4-6-20(33-3)7-5-18;1-14-11-16(22)12-18-19(14)20(24)23(21(18)7-9-26-10-8-21)13-15-3-5-17(25-2)6-4-15;2*1-10-7-12(22-16-11(2)15(19)20-9-21-16)8-13-14(10)17(24)23-18(13)3-5-25-6-4-18;1-11-7-14(18)8-13-10-19(17(20)16(11)13)9-12-3-5-15(21-2)6-4-12;1-5-7(10)11-4-12-8(5)13-9(14)6-2-3-6;5-1-3-7-4-2-6;;;;;;;;;;/h4-5,8-9,14-15,17,21H,6-7,10-13,16H2,1-3H3,(H2,31,32,33,34,36);4-7,12-13,15H,8-11,14H2,1-3H3,(H3,27,28,29,30);3-6,11-12H,7-10,13H2,1-2H3;2*7-9H,3-6H2,1-2H3,(H,23,24)(H3,19,20,21,22);3-8H,9-10H2,1-2H3;4,6H,2-3H2,1H3,(H3,10,11,12,13,14);1-4H2;7*1H4;1H;;1H2/q;;;;;;;;;;;;;;;;+1;/p-1 |
| InChIKey | NZPXZUAMYVBTHT-UHFFFAOYSA-M |
| XLogP | 25.84 |
| TPSA | 601.04 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 201 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3057.52 |
| LogP ≤ 5 | 25.84 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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