2-[2-(difluoromethoxy)phenyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[4-(difluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-methylsulfinylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
C122H98F14N28O8S — CID 158318714
Data last refreshed: (MolForge compound catalog, from PubChem)
About 2-[2-(difluoromethoxy)phenyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[4-(difluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-methylsulfinylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
2-[2-(difluoromethoxy)phenyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[4-(difluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-methylsulfinylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158318714) has the molecular formula C122H98F14N28O8S and a molecular weight of 2382.35 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[4-(difluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-methylsulfinylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 2-[2-(difluoromethoxy)phenyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[4-(difluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-methylsulfinylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
|---|---|
| PubChem CID | 158318714 |
| Molecular Formula | C122H98F14N28O8S |
| Molecular Weight | 2382.35 g/mol |
| Exact Mass | 2380.76 |
| IUPAC Name | 2-[2-(difluoromethoxy)phenyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[4-(difluoromethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-methylsulfinylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
| SMILES | CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)F)cn3C)cc1)C(=O)C2.CN(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4S(C)=O)nc32)cc1.O=C1Cc2cnc(-c3ccccc3OC(F)F)nc2N1Cc1ccc(-n2ccc(F)n2)cc1.O=C1Cc2cnc(-c3cccnc3OC(F)F)nc2N1Cc1ccc(-n2ccc(F)n2)cc1 |
| InChI | InChI=1S/C26H23F3N6O.C26H24F2N6O.C25H20F3N5O2S.C23H16F3N5O2.C22H15F3N6O2/c1-33(2)20-7-5-4-6-19(20)23-30-13-18-12-22(36)35(25(18)32-23)14-16-8-10-17(11-9-16)24-31-21(15-34(24)3)26(27,28)29;1-15(2)22-19(5-4-10-29-22)24-30-12-18-11-21(35)34(26(18)32-24)13-16-6-8-17(9-7-16)25-31-20(23(27)28)14-33(25)3;1-32-14-20(25(26,27)28)30-23(32)16-9-7-15(8-10-16)13-33-21(34)11-17-12-29-22(31-24(17)33)18-5-3-4-6-19(18)36(2)35;24-19-9-10-31(29-19)16-7-5-14(6-8-16)13-30-20(32)11-15-12-27-21(28-22(15)30)17-3-1-2-4-18(17)33-23(25)26;23-17-7-9-31(29-17)15-5-3-13(4-6-15)12-30-18(32)10-14-11-27-19(28-20(14)30)16-2-1-8-26-21(16)33-22(24)25/h4-11,13,15H,12,14H2,1-3H3;4-10,12,14-15,23H,11,13H2,1-3H3;3-10,12,14H,11,13H2,1-2H3;1-10,12,23H,11,13H2;1-9,11,22H,10,12H2 |
| InChIKey | GOORNRRFZHFNSA-UHFFFAOYSA-N |
| XLogP | 21.91 |
| TPSA | 384.10 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 173 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2382.35 |
| LogP ≤ 5 | 21.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
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Sources
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