8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
C170H156F3N53O18 — CID 157061032
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESC#Cc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1F.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1cccc(C(F)(F)C2CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)c1.Cc1ccnc2ncn(Cc3nc(C4Cc5ccccc5C4)no3)c(=O)c12.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ncccc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cnc7ccccc7c6)C[C@@H]45)no3)c(=O)c21.[2H]c1nc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C)c6)C[C@@H]45)no3)c(=O)c2n1C
InChIInChI=1S/2C23H20N8O2.C22H18FN7O2.C21H20F2N6O2.C21H21N7O2.2C20H20N6O3.C20H17N5O2/c1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-4-5-17-13(7-14)3-2-6-24-17;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-6-13-4-2-3-5-17(13)24-7-14;1-3-12-4-5-13(6-16(12)23)29-7-14-15(8-29)18(14)20-26-17(32-27-20)9-30-11-25-21-19(22(30)31)28(2)10-24-21;1-12-4-3-5-14(6-12)21(22,23)15-7-13(8-15)18-26-16(31-27-18)9-29-11-25-19-17(20(29)30)28(2)10-24-19;1-12-4-3-5-13(6-12)27-7-14-15(8-27)17(14)19-24-16(30-25-19)9-28-11-23-20-18(21(28)29)26(2)10-22-20;2*1-12-3-5-14(6-4-12)20(28)7-13(8-20)17-23-15(29-24-17)9-26-11-22-18-16(19(26)27)25(2)10-21-18;1-12-6-7-21-19-17(12)20(26)25(11-22-19)10-16-23-18(24-27-16)15-8-13-4-2-3-5-14(13)9-15/h2*2-7,11-12,15-16,19H,8-10H2,1H3;1,4-6,10-11,14-15,18H,7-9H2,2H3;3-6,10-11,13,15H,7-9H2,1-2H3;3-6,10-11,14-15,17H,7-9H2,1-2H3;2*3-6,10-11,13,28H,7-9H2,1-2H3;2-7,11,15H,8-10H2,1H3/t2*15-,16+,19?;14-,15+,18?;;14-,15+,17?;;;/i;;;;10D;;;
InChIKeyABIITFMGPPSLCO-PBQMNWAOSA-N
MW3287.47 g/mol
LogP16.01
Rot. Bonds32
About 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 157061032) has the molecular formula C170H156F3N53O18 and a molecular weight of 3287.47 g/mol. Its IUPAC name is 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
Molecular Properties
| Compound Name | 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one |
|---|---|
| PubChem CID | 157061032 |
| Molecular Formula | C170H156F3N53O18 |
| Molecular Weight | 3287.47 g/mol |
| Exact Mass | 3285.29 |
| IUPAC Name | 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one |
| SMILES | C#Cc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1F.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1cccc(C(F)(F)C2CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)c1.Cc1ccnc2ncn(Cc3nc(C4Cc5ccccc5C4)no3)c(=O)c12.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ncccc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cnc7ccccc7c6)C[C@@H]45)no3)c(=O)c21.[2H]c1nc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C)c6)C[C@@H]45)no3)c(=O)c2n1C |
| InChI | InChI=1S/2C23H20N8O2.C22H18FN7O2.C21H20F2N6O2.C21H21N7O2.2C20H20N6O3.C20H17N5O2/c1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-4-5-17-13(7-14)3-2-6-24-17;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-6-13-4-2-3-5-17(13)24-7-14;1-3-12-4-5-13(6-16(12)23)29-7-14-15(8-29)18(14)20-26-17(32-27-20)9-30-11-25-21-19(22(30)31)28(2)10-24-21;1-12-4-3-5-14(6-12)21(22,23)15-7-13(8-15)18-26-16(31-27-18)9-29-11-25-19-17(20(29)30)28(2)10-24-19;1-12-4-3-5-13(6-12)27-7-14-15(8-27)17(14)19-24-16(30-25-19)9-28-11-23-20-18(21(28)29)26(2)10-22-20;2*1-12-3-5-14(6-4-12)20(28)7-13(8-20)17-23-15(29-24-17)9-26-11-22-18-16(19(26)27)25(2)10-21-18;1-12-6-7-21-19-17(12)20(26)25(11-22-19)10-16-23-18(24-27-16)15-8-13-4-2-3-5-14(13)9-15/h2*2-7,11-12,15-16,19H,8-10H2,1H3;1,4-6,10-11,14-15,18H,7-9H2,2H3;3-6,10-11,13,15H,7-9H2,1-2H3;3-6,10-11,14-15,17H,7-9H2,1-2H3;2*3-6,10-11,13,28H,7-9H2,1-2H3;2-7,11,15H,8-10H2,1H3/t2*15-,16+,19?;14-,15+,18?;;14-,15+,17?;;;/i;;;;10D;;; |
| InChIKey | ABIITFMGPPSLCO-PBQMNWAOSA-N |
| XLogP | 16.01 |
| TPSA | 807.31 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 71 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 244 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3287.47 |
| LogP ≤ 5 | 16.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 71 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 157061032) is 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is C#Cc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1F.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1cccc(C(F)(F)C2CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)c1.Cc1ccnc2ncn(Cc3nc(C4Cc5ccccc5C4)no3)c(=O)c12.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ncccc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cnc7ccccc7c6)C[C@@H]45)no3)c(=O)c21.[2H]c1nc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C)c6)C[C@@H]45)no3)c(=O)c2n1C.
What is the InChIKey of 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is ABIITFMGPPSLCO-PBQMNWAOSA-N. The full InChI is InChI=1S/2C23H20N8O2.C22H18FN7O2.C21H20F2N6O2.C21H21N7O2.2C20H20N6O3.C20H17N5O2/c1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-4-5-17-13(7-14)3-2-6-24-17;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-6-13-4-2-3-5-17(13)24-7-14;1-3-12-4-5-13(6-16(12)23)29-7-14-15(8-29)18(14)20-26-17(32-27-20)9-30-11-25-21-19(22(30)31)28(2)10-24-21;1-12-4-3-5-14(6-12)21(22,23)15-7-13(8-15)18-26-16(31-27-18)9-29-11-25-19-17(20(29)30)28(2)10-24-19;1-12-4-3-5-13(6-12)27-7-14-15(8-27)17(14)19-24-16(30-25-19)9-28-11-23-20-18(21(28)29)26(2)10-22-20;2*1-12-3-5-14(6-4-12)20(28)7-13(8-20)17-23-15(29-24-17)9-26-11-22-18-16(19(26)27)25(2)10-21-18;1-12-6-7-21-19-17(12)20(26)25(11-22-19)10-16-23-18(24-27-16)15-8-13-4-2-3-5-14(13)9-15/h2*2-7,11-12,15-16,19H,8-10H2,1H3;1,4-6,10-11,14-15,18H,7-9H2,2H3;3-6,10-11,13,15H,7-9H2,1-2H3;3-6,10-11,14-15,17H,7-9H2,1-2H3;2*3-6,10-11,13,28H,7-9H2,1-2H3;2-7,11,15H,8-10H2,1H3/t2*15-,16+,19?;14-,15+,18?;;14-,15+,17?;;;/i;;;;10D;;;.
What are the key properties of 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 3287.47 g/mol, XLogP of 16.01, 32 rotatable bonds, 2 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-7-methyl-1-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;1-[[3-[3-[difluoro-(3-methylphenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;1-[[3-[(1R,5S)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;bis(1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one);7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5R)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 157061032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157061032 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.