C119H113Cl10N29O6S2 — CID 159891445
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-3-yl)purin-6-amine);1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 159891445) has the molecular formula C119H113Cl10N29O6S2 and a molecular weight of 2464.07 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-3-yl)purin-6-amine);1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.
| Compound Name | 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-3-yl)purin-6-amine);1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone |
|---|---|
| PubChem CID | 159891445 |
| Molecular Formula | C119H113Cl10N29O6S2 |
| Molecular Weight | 2464.07 g/mol |
| Exact Mass | 2457.58 |
| IUPAC Name | 8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-3-yl)purin-6-amine);1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone |
| SMILES | CC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.CCCC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.CS(=O)(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.CS(=O)(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(NC4CCCCC4)ncnc32)cc1 |
| InChI | InChI=1S/C26H26Cl2N6O.C24H22Cl2N6O.2C23H22Cl2N6O2S.C23H21Cl2N5/c1-2-6-22(35)33-14-5-7-18(15-33)31-24-23-26(30-16-29-24)34(19-12-10-17(27)11-13-19)25(32-23)20-8-3-4-9-21(20)28;1-15(33)31-12-4-5-17(13-31)29-22-21-24(28-14-27-22)32(18-10-8-16(25)9-11-18)23(30-21)19-6-2-3-7-20(19)26;2*1-34(32,33)30-12-4-5-16(13-30)28-21-20-23(27-14-26-21)31(17-10-8-15(24)9-11-17)22(29-20)18-6-2-3-7-19(18)25;24-15-10-12-17(13-11-15)30-22(18-8-4-5-9-19(18)25)29-20-21(26-14-27-23(20)30)28-16-6-2-1-3-7-16/h3-4,8-13,16,18H,2,5-7,14-15H2,1H3,(H,29,30,31);2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29);2*2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,26,27,28);4-5,8-14,16H,1-3,6-7H2,(H,26,27,28) |
| InChIKey | NUUOQSURXKVXQG-UHFFFAOYSA-N |
| XLogP | 26.99 |
| TPSA | 393.53 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2464.07 |
| LogP ≤ 5 | 26.99 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 31 |