C125H120N40O14 — CID 164957934
2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone (PubChem CID 164957934) has the molecular formula C125H120N40O14 and a molecular weight of 2406.60 g/mol. Its IUPAC name is 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone.
| Compound Name | 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone |
|---|---|
| PubChem CID | 164957934 |
| Molecular Formula | C125H120N40O14 |
| Molecular Weight | 2406.60 g/mol |
| Exact Mass | 2404.99 |
| IUPAC Name | 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone |
| SMILES | CC(=O)c1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3nc[nH]c23)c1.CCc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O |
| InChI | InChI=1S/C26H26N8O3.3C25H24N8O3.C24H22N8O2/c1-2-17-3-8-21-18(13-17)14-28-34(21)25-23-24(33(16-27-23)15-22(36)37)29-26(30-25)32-11-9-31(10-12-32)19-4-6-20(35)7-5-19;2*1-16-2-7-20-17(12-16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18;1-16-3-2-4-20-19(16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-11-9-30(10-12-31)17-5-7-18(34)8-6-17;1-15(33)16-2-7-20-17(12-16)13-27-32(20)23-21-22(26-14-25-21)28-24(29-23)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18/h3-8,13-14,16,35H,2,9-12,15H2,1H3,(H,36,37);2*2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36);2-8,13,15,34H,9-12,14H2,1H3,(H,35,36);2-7,12-14,34H,8-11H2,1H3,(H,25,26,28,29) |
| InChIKey | BKVCTEJZFWDQRN-UHFFFAOYSA-N |
| XLogP | 13.54 |
| TPSA | 617.78 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2406.60 |
| LogP ≤ 5 | 13.54 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 49 |