8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile

C145H145ClN44O22 — CID 157095914

IUPAC8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC1=NCc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c21.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5c(c4=O)N(C)C(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(Cl)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(N)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccnc54)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C#N)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4nc(C(N)=O)c5ncn(C)c5c4=O)n3)CO2)cc1
InChIInChI=1S/C22H23N5O4.C21H21ClN6O3.C21H21N7O4.C21H23N7O3.C21H21N5O3.C20H17N7O3.C19H19N7O2/c1-12-4-6-14(7-5-12)17-8-15(11-30-17)21-24-18(31-25-21)10-27-13(2)23-16-9-19(28)26(3)20(16)22(27)29;1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-11-3-5-12(6-4-11)14-7-13(9-31-14)20-24-15(32-26-20)8-28-21(30)18-16(23-10-27(18)2)17(25-28)19(22)29;1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-12-3-5-14(6-4-12)17-7-15(10-28-17)20-24-18(29-25-20)9-26-11-23-16-8-22-13(2)19(16)21(26)27;1-12-2-4-13(5-3-12)16-6-14(10-29-16)19-24-17(30-25-19)9-26-11-23-27-18(20(26)28)15(7-21)8-22-27;1-11-2-4-12(5-3-11)14-8-13(10-27-14)16-23-15(28-25-16)9-26-18-17(24-19(26)20)21-6-7-22-18/h4-7,15,17H,8-11H2,1-3H3;4-7,14-15H,8-10H2,1-3H3;3-6,10,13-14H,7-9H2,1-2H3,(H2,22,29);4-7,14-15H,8-10H2,1-3H3,(H2,22,25);3-6,11,15,17H,7-10H2,1-2H3;2-5,8,11,14,16H,6,9-10H2,1H3;2-7,13-14H,8-10H2,1H3,(H2,20,21,24)/t15-,17+;14-,15+;13-,14+;14-,15+;15-,17+;14-,16+;13-,14+/m0000000/s1
InChIKeyAFEZYAZXBOORON-SPGGQMRPSA-N
MW2891.49 g/mol
LogP15.04
Rot. Bonds29

About 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile

8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 157095914) has the molecular formula C145H145ClN44O22 and a molecular weight of 2891.49 g/mol. Its IUPAC name is 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID157095914
Molecular FormulaC145H145ClN44O22
Molecular Weight2891.49 g/mol
Exact Mass2889.13
IUPAC Name8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile
SMILESCC1=NCc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c21.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5c(c4=O)N(C)C(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(Cl)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(N)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccnc54)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C#N)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4nc(C(N)=O)c5ncn(C)c5c4=O)n3)CO2)cc1
InChIInChI=1S/C22H23N5O4.C21H21ClN6O3.C21H21N7O4.C21H23N7O3.C21H21N5O3.C20H17N7O3.C19H19N7O2/c1-12-4-6-14(7-5-12)17-8-15(11-30-17)21-24-18(31-25-21)10-27-13(2)23-16-9-19(28)26(3)20(16)22(27)29;1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-11-3-5-12(6-4-11)14-7-13(9-31-14)20-24-15(32-26-20)8-28-21(30)18-16(23-10-27(18)2)17(25-28)19(22)29;1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-12-3-5-14(6-4-12)17-7-15(10-28-17)20-24-18(29-25-20)9-26-11-23-16-8-22-13(2)19(16)21(26)27;1-12-2-4-13(5-3-12)16-6-14(10-29-16)19-24-17(30-25-19)9-26-11-23-27-18(20(26)28)15(7-21)8-22-27;1-11-2-4-12(5-3-11)14-8-13(10-27-14)16-23-15(28-25-16)9-26-18-17(24-19(26)20)21-6-7-22-18/h4-7,15,17H,8-11H2,1-3H3;4-7,14-15H,8-10H2,1-3H3;3-6,10,13-14H,7-9H2,1-2H3,(H2,22,29);4-7,14-15H,8-10H2,1-3H3,(H2,22,25);3-6,11,15,17H,7-10H2,1-2H3;2-5,8,11,14,16H,6,9-10H2,1H3;2-7,13-14H,8-10H2,1H3,(H2,20,21,24)/t15-,17+;14-,15+;13-,14+;14-,15+;15-,17+;14-,16+;13-,14+/m0000000/s1
InChIKeyAFEZYAZXBOORON-SPGGQMRPSA-N
XLogP15.04
TPSA812.34 Ų
H-Bond Donors3
H-Bond Acceptors64
Rotatable Bonds29
Heavy Atoms212
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002891.49
LogP ≤ 515.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1064

Analyze 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile (CID 157095914) is 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile is CC1=NCc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c21.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5c(c4=O)N(C)C(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(Cl)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(N)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccnc54)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C#N)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4nc(C(N)=O)c5ncn(C)c5c4=O)n3)CO2)cc1.
What is the InChIKey of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is AFEZYAZXBOORON-SPGGQMRPSA-N. The full InChI is InChI=1S/C22H23N5O4.C21H21ClN6O3.C21H21N7O4.C21H23N7O3.C21H21N5O3.C20H17N7O3.C19H19N7O2/c1-12-4-6-14(7-5-12)17-8-15(11-30-17)21-24-18(31-25-21)10-27-13(2)23-16-9-19(28)26(3)20(16)22(27)29;1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-11-3-5-12(6-4-11)14-7-13(9-31-14)20-24-15(32-26-20)8-28-21(30)18-16(23-10-27(18)2)17(25-28)19(22)29;1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-12-3-5-14(6-4-12)17-7-15(10-28-17)20-24-18(29-25-20)9-26-11-23-16-8-22-13(2)19(16)21(26)27;1-12-2-4-13(5-3-12)16-6-14(10-29-16)19-24-17(30-25-19)9-26-11-23-27-18(20(26)28)15(7-21)8-22-27;1-11-2-4-12(5-3-11)14-8-13(10-27-14)16-23-15(28-25-16)9-26-18-17(24-19(26)20)21-6-7-22-18/h4-7,15,17H,8-11H2,1-3H3;4-7,14-15H,8-10H2,1-3H3;3-6,10,13-14H,7-9H2,1-2H3,(H2,22,29);4-7,14-15H,8-10H2,1-3H3,(H2,22,25);3-6,11,15,17H,7-10H2,1-2H3;2-5,8,11,14,16H,6,9-10H2,1H3;2-7,13-14H,8-10H2,1H3,(H2,20,21,24)/t15-,17+;14-,15+;13-,14+;14-,15+;15-,17+;14-,16+;13-,14+/m0000000/s1.
What are the key properties of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?
8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 2891.49 g/mol, XLogP of 15.04, 29 rotatable bonds, 3 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carboxamide;5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 157095914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).