7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
C141H136Cl4F6N28O19 — CID 158319041
Data last refreshed: (MolForge compound catalog, from PubChem)
About 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione (PubChem CID 158319041) has the molecular formula C141H136Cl4F6N28O19 and a molecular weight of 2782.62 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione.
Molecular Properties
| Compound Name | 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione |
|---|---|
| PubChem CID | 158319041 |
| Molecular Formula | C141H136Cl4F6N28O19 |
| Molecular Weight | 2782.62 g/mol |
| Exact Mass | 2778.92 |
| IUPAC Name | 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione |
| SMILES | COc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(F)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cn1 |
| InChI | InChI=1S/C27H24ClN5O3.C24H23F3N4O3.C23H22ClF2N5O3.C23H23FN4O3.C22H22ClN5O4.C22H22ClN5O3/c1-31-25-23(26(35)32(27(31)36)13-6-14-34)33(17-22-12-11-21(28)16-29-22)24(30-25)20-10-5-9-19(15-20)18-7-3-2-4-8-18;1-24(26,27)17-8-6-16(7-9-17)20-28-21-19(31(20)14-15-4-10-18(25)11-5-15)22(33)30(12-3-13-32)23(34)29(21)2;1-23(25,26)15-6-3-5-14(11-15)19-28-20-18(31(19)13-17-8-7-16(24)12-27-17)21(33)30(9-4-10-32)22(34)29(20)2;1-15-4-8-17(9-5-15)20-25-21-19(28(20)14-16-6-10-18(24)11-7-16)22(30)27(12-3-13-29)23(31)26(21)2;1-26-20-18(21(30)27(22(26)31)9-4-10-29)28(13-16-8-7-15(23)12-24-16)19(25-20)14-5-3-6-17(11-14)32-2;1-14-5-3-6-15(11-14)19-25-20-18(28(19)13-17-8-7-16(23)12-24-17)21(30)27(9-4-10-29)22(31)26(20)2/h2-5,7-12,15-16,34H,6,13-14,17H2,1H3;4-11,32H,3,12-14H2,1-2H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;4-11,29H,3,12-14H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3 |
| InChIKey | GOPRQCOENBFYPS-UHFFFAOYSA-N |
| XLogP | 16.95 |
| TPSA | 553.09 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 198 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2782.62 |
| LogP ≤ 5 | 16.95 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 47 |
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Sources
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