C86H73F7N34O3S4 — CID 157406004
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (PubChem CID 157406004) has the molecular formula C86H73F7N34O3S4 and a molecular weight of 1892.02 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine.
| Compound Name | 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine |
|---|---|
| PubChem CID | 157406004 |
| Molecular Formula | C86H73F7N34O3S4 |
| Molecular Weight | 1892.02 g/mol |
| Exact Mass | 1890.54 |
| IUPAC Name | 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine |
| SMILES | FC(F)(F)c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.FC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.c1ccc2[nH]c(CNc3nc(Nc4cnccn4)nc4c3ncn4-c3ccsc3)nc2c1 |
| InChI | InChI=1S/2C22H19F3N8OS.C21H19FN8OS.C21H16N10S/c23-22(24,25)13-1-2-15-16(9-13)29-17(28-15)10-26-19-18-20(33(12-27-18)14-3-8-35-11-14)31-21(30-19)32-4-6-34-7-5-32;23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;1-2-4-15-14(3-1)26-17(27-15)10-24-19-18-20(31(12-25-18)13-5-8-32-11-13)30-21(29-19)28-16-9-22-6-7-23-16/h1-3,8-9,11-12H,4-7,10H2,(H,28,29)(H,26,30,31);1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-9,11-12H,10H2,(H,26,27)(H2,23,24,28,29,30) |
| InChIKey | BNSKCZWUECXFKA-UHFFFAOYSA-N |
| XLogP | 15.68 |
| TPSA | 412.46 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1892.02 |
| LogP ≤ 5 | 15.68 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 37 |