C112H117F2N25O5 — CID 167692190
9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 167692190) has the molecular formula C112H117F2N25O5 and a molecular weight of 1931.33 g/mol. Its IUPAC name is 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
| Compound Name | 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one |
|---|---|
| PubChem CID | 167692190 |
| Molecular Formula | C112H117F2N25O5 |
| Molecular Weight | 1931.33 g/mol |
| Exact Mass | 1929.96 |
| IUPAC Name | 9-[[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one |
| SMILES | CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C(C)C)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C(F)F)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn3C3CCNCC3)cc1)c(=O)n2C.COCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1 |
| InChI | InChI=1S/C30H33N7O.C28H30N6O2.C28H30N6O.C26H24F2N6O/c1-20(2)24-6-4-5-7-25(24)27-33-18-26-29(34-27)37(30(38)35(26)3)19-21-8-10-22(11-9-21)28-32-16-17-36(28)23-12-14-31-15-13-23;1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4;1-18(2)22-8-6-7-9-23(22)25-30-16-24-27(31-25)34(28(35)32(24)5)17-20-10-12-21(13-11-20)26-29-14-15-33(26)19(3)4;1-16(2)19-6-4-5-7-20(19)22-30-14-21-24(31-22)34(26(35)32(21)3)15-17-8-10-18(11-9-17)23-29-12-13-33(23)25(27)28/h4-11,16-18,20,23,31H,12-15,19H2,1-3H3;5-14,17,19H,15-16,18H2,1-4H3;6-16,18-19H,17H2,1-5H3;4-14,16,25H,15H2,1-3H3 |
| InChIKey | XCPIPNBLGPFIMJ-UHFFFAOYSA-N |
| XLogP | 19.88 |
| TPSA | 303.38 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1931.33 |
| LogP ≤ 5 | 19.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 30 |