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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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
C148H147F2N45O21 — CID 159615213
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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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(Cn4c(N)nc5nccc(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](c5ccc6cc[nH]c6c5)C4)no3)c(=O)c12.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6ccn(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
InChIInChI=1S/C22H21N7O3.C22H22N6O3.C21H21F2N7O3.C21H19N7O3.2C21H22N6O3.C20H20N6O3/c1-13-9-23-29-20(13)22(30)28(12-24-29)10-19-25-21(26-32-19)16-8-18(31-11-16)15-4-3-14-5-6-27(2)17(14)7-15;1-12-3-5-14(6-4-12)16-9-15(11-30-16)19-25-17(31-27-19)10-28-21(29)18-13(2)7-8-24-20(18)26-22(28)23;1-21(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;1-12-8-23-28-19(12)21(29)27(11-24-28)9-18-25-20(26-31-18)15-7-17(30-10-15)14-3-2-13-4-5-22-16(13)6-14;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;1-12-3-5-13(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/h3-7,9,12,16,18H,8,10-11H2,1-2H3;3-8,15-16H,9-11H2,1-2H3,(H2,23,24,26);3-6,10,12,14H,7-9H2,1-2H3,(H2,24,27);2-6,8,11,15,17,22H,7,9-10H2,1H3;2*4-7,11,15-16H,8-10H2,1-3H3;3-6,8,11,14,16H,7,9-10H2,1-2H3/t16-,18+;15-,16+;12-,14+;15-,17+;2*15-,16+;14-,16+/m0000000/s1
InChIKeyMNEVIPMYTUSDOQ-ANYCBGRFSA-N
MW2930.09 g/mol
LogP16.85
Rot. Bonds29
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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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 159615213) has the molecular formula C148H147F2N45O21 and a molecular weight of 2930.09 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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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 | 159615213 |
| Molecular Formula | C148H147F2N45O21 |
| Molecular Weight | 2930.09 g/mol |
| Exact Mass | 2928.18 |
| 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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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(Cn4c(N)nc5nccc(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](c5ccc6cc[nH]c6c5)C4)no3)c(=O)c12.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6ccn(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 |
| InChI | InChI=1S/C22H21N7O3.C22H22N6O3.C21H21F2N7O3.C21H19N7O3.2C21H22N6O3.C20H20N6O3/c1-13-9-23-29-20(13)22(30)28(12-24-29)10-19-25-21(26-32-19)16-8-18(31-11-16)15-4-3-14-5-6-27(2)17(14)7-15;1-12-3-5-14(6-4-12)16-9-15(11-30-16)19-25-17(31-27-19)10-28-21(29)18-13(2)7-8-24-20(18)26-22(28)23;1-21(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;1-12-8-23-28-19(12)21(29)27(11-24-28)9-18-25-20(26-31-18)15-7-17(30-10-15)14-3-2-13-4-5-22-16(13)6-14;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;1-12-3-5-13(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/h3-7,9,12,16,18H,8,10-11H2,1-2H3;3-8,15-16H,9-11H2,1-2H3,(H2,23,24,26);3-6,10,12,14H,7-9H2,1-2H3,(H2,24,27);2-6,8,11,15,17,22H,7,9-10H2,1H3;2*4-7,11,15-16H,8-10H2,1-3H3;3-6,8,11,14,16H,7,9-10H2,1-2H3/t16-,18+;15-,16+;12-,14+;15-,17+;2*15-,16+;14-,16+/m0000000/s1 |
| InChIKey | MNEVIPMYTUSDOQ-ANYCBGRFSA-N |
| XLogP | 16.85 |
| TPSA | 772.81 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 216 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2930.09 |
| LogP ≤ 5 | 16.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 65 |
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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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 159615213) 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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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(Cn4c(N)nc5nccc(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](c5ccc6cc[nH]c6c5)C4)no3)c(=O)c12.Cc1cnn2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6ccn(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.
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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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 MNEVIPMYTUSDOQ-ANYCBGRFSA-N. The full InChI is InChI=1S/C22H21N7O3.C22H22N6O3.C21H21F2N7O3.C21H19N7O3.2C21H22N6O3.C20H20N6O3/c1-13-9-23-29-20(13)22(30)28(12-24-29)10-19-25-21(26-32-19)16-8-18(31-11-16)15-4-3-14-5-6-27(2)17(14)7-15;1-12-3-5-14(6-4-12)16-9-15(11-30-16)19-25-17(31-27-19)10-28-21(29)18-13(2)7-8-24-20(18)26-22(28)23;1-21(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;1-12-8-23-28-19(12)21(29)27(11-24-28)9-18-25-20(26-31-18)15-7-17(30-10-15)14-3-2-13-4-5-22-16(13)6-14;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;1-12-3-5-13(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/h3-7,9,12,16,18H,8,10-11H2,1-2H3;3-8,15-16H,9-11H2,1-2H3,(H2,23,24,26);3-6,10,12,14H,7-9H2,1-2H3,(H2,24,27);2-6,8,11,15,17,22H,7,9-10H2,1H3;2*4-7,11,15-16H,8-10H2,1-3H3;3-6,8,11,14,16H,7,9-10H2,1-2H3/t16-,18+;15-,16+;12-,14+;15-,17+;2*15-,16+;14-,16+/m0000000/s1.
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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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 2930.09 g/mol, XLogP of 16.85, 29 rotatable bonds, 3 hydrogen bond donors, and 65 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-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-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-indol-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-methylindol-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 159615213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159615213 — identifiers, structure, computed properties (public domain)
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