2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one
C164H163F2N53O24 — CID 157061502
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4ncc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6cn[nH]c6c5)C4)no3)c(=O)c12.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6cnn(C)c6c5)C4)no3)c(=O)c12.Cn1cnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(C)(F)F)cc5)C4)no3)c(=O)c21.[2H]c1nc2ncn(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(C)cc3)C2)no1.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C21H21F2N7O3.C21H20N8O3.2C21H22N6O3.C20H18N8O3.3C20H20N6O3/c1-21(22,23)13-5-3-11(4-6-13)14-7-12(9-32-14)17-26-15(33-28-17)8-30-19(31)16-18(27-20(30)24)25-10-29(16)2;1-12-7-23-29-19(12)21(30)28(11-24-29)9-18-25-20(26-32-18)15-6-17(31-10-15)13-3-4-14-8-22-27(2)16(14)5-13;2*1-12-4-6-14(7-5-12)16-8-15(10-29-16)19-24-17(30-25-19)9-27-13(2)23-20-18(21(27)28)26(3)11-22-20;1-11-6-22-28-18(11)20(29)27(10-23-28)8-17-24-19(26-31-17)14-5-16(30-9-14)12-2-3-13-7-21-25-15(13)4-12;1-12-3-5-13(6-4-12)16-7-14(10-28-16)19-23-17(29-24-19)9-26-20(27)18-15(8-22-26)21-11-25(18)2;2*1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19/h3-6,10,12,14H,7-9H2,1-2H3,(H2,24,27);3-5,7-8,11,15,17H,6,9-10H2,1-2H3;2*4-7,11,15-16H,8-10H2,1-3H3;2-4,6-7,10,14,16H,5,8-9H2,1H3,(H,21,25);3-6,8,11,14,16H,7,9-10H2,1-2H3;2*3-6,10-11,14-15H,7-9H2,1-2H3/t12-,14+;15-,17+;2*15-,16+;2*14-,16+;2*14-,15+/m00000000/s1/i;;;;;;11D;10D
InChIKeyABJQJTHOLKKQFL-OSLNZSEFSA-N
MW3300.46 g/mol
LogP17.21
Rot. Bonds33
About 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one
2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 157061502) has the molecular formula C164H163F2N53O24 and a molecular weight of 3300.46 g/mol. Its IUPAC name is 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one.
Molecular Properties
| Compound Name | 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one |
|---|---|
| PubChem CID | 157061502 |
| Molecular Formula | C164H163F2N53O24 |
| Molecular Weight | 3300.46 g/mol |
| Exact Mass | 3298.33 |
| IUPAC Name | 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one |
| SMILES | Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4ncc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6cn[nH]c6c5)C4)no3)c(=O)c12.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6cnn(C)c6c5)C4)no3)c(=O)c12.Cn1cnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(C)(F)F)cc5)C4)no3)c(=O)c21.[2H]c1nc2ncn(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(C)cc3)C2)no1.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C |
| InChI | InChI=1S/C21H21F2N7O3.C21H20N8O3.2C21H22N6O3.C20H18N8O3.3C20H20N6O3/c1-21(22,23)13-5-3-11(4-6-13)14-7-12(9-32-14)17-26-15(33-28-17)8-30-19(31)16-18(27-20(30)24)25-10-29(16)2;1-12-7-23-29-19(12)21(30)28(11-24-29)9-18-25-20(26-32-18)15-6-17(31-10-15)13-3-4-14-8-22-27(2)16(14)5-13;2*1-12-4-6-14(7-5-12)16-8-15(10-29-16)19-24-17(30-25-19)9-27-13(2)23-20-18(21(27)28)26(3)11-22-20;1-11-6-22-28-18(11)20(29)27(10-23-28)8-17-24-19(26-31-17)14-5-16(30-9-14)12-2-3-13-7-21-25-15(13)4-12;1-12-3-5-13(6-4-12)16-7-14(10-28-16)19-23-17(29-24-19)9-26-20(27)18-15(8-22-26)21-11-25(18)2;2*1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19/h3-6,10,12,14H,7-9H2,1-2H3,(H2,24,27);3-5,7-8,11,15,17H,6,9-10H2,1-2H3;2*4-7,11,15-16H,8-10H2,1-3H3;2-4,6-7,10,14,16H,5,8-9H2,1H3,(H,21,25);3-6,8,11,14,16H,7,9-10H2,1-2H3;2*3-6,10-11,14-15H,7-9H2,1-2H3/t12-,14+;15-,17+;2*15-,16+;2*14-,16+;2*14-,15+/m00000000/s1/i;;;;;;11D;10D |
| InChIKey | ABJQJTHOLKKQFL-OSLNZSEFSA-N |
| XLogP | 17.21 |
| TPSA | 878.36 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 76 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 243 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3300.46 |
| LogP ≤ 5 | 17.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 76 |
Frequently Asked Questions
What is the IUPAC name of 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one (CID 157061502) is 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one is Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4ncc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6cn[nH]c6c5)C4)no3)c(=O)c12.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6cnn(C)c6c5)C4)no3)c(=O)c12.Cn1cnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(C)(F)F)cc5)C4)no3)c(=O)c21.[2H]c1nc2ncn(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(C)cc3)C2)no1.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C.
What is the InChIKey of 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is ABJQJTHOLKKQFL-OSLNZSEFSA-N. The full InChI is InChI=1S/C21H21F2N7O3.C21H20N8O3.2C21H22N6O3.C20H18N8O3.3C20H20N6O3/c1-21(22,23)13-5-3-11(4-6-13)14-7-12(9-32-14)17-26-15(33-28-17)8-30-19(31)16-18(27-20(30)24)25-10-29(16)2;1-12-7-23-29-19(12)21(30)28(11-24-29)9-18-25-20(26-32-18)15-6-17(31-10-15)13-3-4-14-8-22-27(2)16(14)5-13;2*1-12-4-6-14(7-5-12)16-8-15(10-29-16)19-24-17(30-25-19)9-27-13(2)23-20-18(21(27)28)26(3)11-22-20;1-11-6-22-28-18(11)20(29)27(10-23-28)8-17-24-19(26-31-17)14-5-16(30-9-14)12-2-3-13-7-21-25-15(13)4-12;1-12-3-5-13(6-4-12)16-7-14(10-28-16)19-23-17(29-24-19)9-26-20(27)18-15(8-22-26)21-11-25(18)2;2*1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19/h3-6,10,12,14H,7-9H2,1-2H3,(H2,24,27);3-5,7-8,11,15,17H,6,9-10H2,1-2H3;2*4-7,11,15-16H,8-10H2,1-3H3;2-4,6-7,10,14,16H,5,8-9H2,1H3,(H,21,25);3-6,8,11,14,16H,7,9-10H2,1-2H3;2*3-6,10-11,14-15H,7-9H2,1-2H3/t12-,14+;15-,17+;2*15-,16+;2*14-,16+;2*14-,15+/m00000000/s1/i;;;;;;11D;10D.
What are the key properties of 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one?
2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 3300.46 g/mol, XLogP of 17.21, 33 rotatable bonds, 2 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 157061502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 157061502 — identifiers, structure, computed properties (public domain)
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