C91H100Cl6F3N29O11Sn2 — CID 162194098
benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol (PubChem CID 162194098) has the molecular formula C91H100Cl6F3N29O11Sn2 and a molecular weight of 2283.13 g/mol. Its IUPAC name is benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol.
| Compound Name | benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol |
|---|---|
| PubChem CID | 162194098 |
| Molecular Formula | C91H100Cl6F3N29O11Sn2 |
| Molecular Weight | 2283.13 g/mol |
| Exact Mass | 2281.43 |
| IUPAC Name | benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol |
| SMILES | CC(C)n1cnc2c(Cl)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.Cl[Sn]Cl.Cl[Sn]Cl.Nc1cccc(N)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.OCCC1CCCCN1 |
| InChI | InChI=1S/C28H32N8O4.C21H18FN7O3.C14H15FN6.C8H8ClFN4.C7H4ClNO3.C7H15NO.C6H8N2.4ClH.2Sn/c1-18(2)35-17-29-24-25(32-28(33-26(24)35)34-14-4-3-8-22(34)13-15-37)30-20-6-5-7-21(16-20)31-27(38)19-9-11-23(12-10-19)36(39)40;1-12(2)28-11-23-17-18(26-21(22)27-19(17)28)24-14-4-3-5-15(10-14)25-20(30)13-6-8-16(9-7-13)29(31)32;1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;8-7(10)5-1-3-6(4-2-5)9(11)12;9-6-4-7-3-1-2-5-8-7;7-5-2-1-3-6(8)4-5;;;;;;/h5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33);3-12H,1-2H3,(H,25,30)(H,24,26,27);3-8H,16H2,1-2H3,(H,18,19,20);3-4H,1-2H3;1-4H;7-9H,1-6H2;1-4H,7-8H2;4*1H;;/q;;;;;;;;;;;2*+2/p-4 |
| InChIKey | ZQSCWBFYXIVBND-UHFFFAOYSA-J |
| XLogP | 19.91 |
| TPSA | 548.97 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 142 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2283.13 |
| LogP ≤ 5 | 19.91 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|