1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one

C165H157F4N55O17 — CID 159510742

IUPAC1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)ccn1.Cc1ccc(C2(F)CC(c3noc(Cn4cnc5nnn(C)c5c4=O)n3)C2)cc1.Cc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1.Cc1cccc(C2(F)CC(c3noc(Cn4cnc5nccc(C)c5c4=O)n3)C2)c1.Cc1cccc(OC2CC(c3noc(Cn4cnc5ncccc5c4=O)n3)C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5ncc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1cncc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(C)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C22H20FN5O2.C22H20N6O2.C21H20F2N8O2.C21H19N5O3.3C20H20N8O2.C19H18FN7O2/c1-13-4-3-5-16(8-13)22(23)9-15(10-22)19-26-17(30-27-19)11-28-12-25-20-18(21(28)29)14(2)6-7-24-20;1-12-3-5-13(6-4-12)14-7-15-16(8-14)18(15)20-25-17(30-26-20)9-28-11-24-21-19(22(28)29)27(2)10-23-21;1-21(22,23)11-3-12(5-24-4-11)30-6-13-14(7-30)16(13)18-27-15(33-28-18)8-31-10-26-19-17(20(31)32)29(2)9-25-19;1-13-4-2-5-15(8-13)28-16-9-14(10-16)19-24-18(29-25-19)11-26-12-23-20-17(21(26)27)6-3-7-22-20;1-11-3-12(5-21-4-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-5-12(3-4-21-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-3-4-21-15(5-11)27-7-12-13(8-27)17(12)19-24-16(30-25-19)9-28-20(29)18-14(6-23-28)22-10-26(18)2;1-11-3-5-13(6-4-11)19(20)7-12(8-19)16-22-14(29-24-16)9-27-10-21-17-15(18(27)28)26(2)25-23-17/h3-8,12,15H,9-11H2,1-2H3;3-7,10-11,15-16,18H,8-9H2,1-2H3;3-5,9-10,13-14,16H,6-8H2,1-2H3;2-8,12,14,16H,9-11H2,1H3;2*3-5,9-10,13-14,16H,6-8H2,1-2H3;3-6,10,12-13,17H,7-9H2,1-2H3;3-6,10,12H,7-9H2,1-2H3/t;15-,16+,18+;13-,14+,16?;;2*13-,14+,16?;12-,13+,17?;/m.0....../s1
InChIKeyMAOMAMFKRUYPPM-XAHNUTLFSA-N
MW3258.43 g/mol
LogP16.39
Rot. Bonds34

About 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one

1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 159510742) has the molecular formula C165H157F4N55O17 and a molecular weight of 3258.43 g/mol. Its IUPAC name is 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID159510742
Molecular FormulaC165H157F4N55O17
Molecular Weight3258.43 g/mol
Exact Mass3256.30
IUPAC Name1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)ccn1.Cc1ccc(C2(F)CC(c3noc(Cn4cnc5nnn(C)c5c4=O)n3)C2)cc1.Cc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1.Cc1cccc(C2(F)CC(c3noc(Cn4cnc5nccc(C)c5c4=O)n3)C2)c1.Cc1cccc(OC2CC(c3noc(Cn4cnc5ncccc5c4=O)n3)C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5ncc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1cncc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(C)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C22H20FN5O2.C22H20N6O2.C21H20F2N8O2.C21H19N5O3.3C20H20N8O2.C19H18FN7O2/c1-13-4-3-5-16(8-13)22(23)9-15(10-22)19-26-17(30-27-19)11-28-12-25-20-18(21(28)29)14(2)6-7-24-20;1-12-3-5-13(6-4-12)14-7-15-16(8-14)18(15)20-25-17(30-26-20)9-28-11-24-21-19(22(28)29)27(2)10-23-21;1-21(22,23)11-3-12(5-24-4-11)30-6-13-14(7-30)16(13)18-27-15(33-28-18)8-31-10-26-19-17(20(31)32)29(2)9-25-19;1-13-4-2-5-15(8-13)28-16-9-14(10-16)19-24-18(29-25-19)11-26-12-23-20-17(21(26)27)6-3-7-22-20;1-11-3-12(5-21-4-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-5-12(3-4-21-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-3-4-21-15(5-11)27-7-12-13(8-27)17(12)19-24-16(30-25-19)9-28-20(29)18-14(6-23-28)22-10-26(18)2;1-11-3-5-13(6-4-11)19(20)7-12(8-19)16-22-14(29-24-16)9-27-10-21-17-15(18(27)28)26(2)25-23-17/h3-8,12,15H,9-11H2,1-2H3;3-7,10-11,15-16,18H,8-9H2,1-2H3;3-5,9-10,13-14,16H,6-8H2,1-2H3;2-8,12,14,16H,9-11H2,1H3;2*3-5,9-10,13-14,16H,6-8H2,1-2H3;3-6,10,12-13,17H,7-9H2,1-2H3;3-6,10,12H,7-9H2,1-2H3/t;15-,16+,18+;13-,14+,16?;;2*13-,14+,16?;12-,13+,17?;/m.0....../s1
InChIKeyMAOMAMFKRUYPPM-XAHNUTLFSA-N
XLogP16.39
TPSA809.82 Ų
H-Bond Donors
H-Bond Acceptors72
Rotatable Bonds34
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003258.43
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1072

Analyze 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 159510742) is 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)ccn1.Cc1ccc(C2(F)CC(c3noc(Cn4cnc5nnn(C)c5c4=O)n3)C2)cc1.Cc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1.Cc1cccc(C2(F)CC(c3noc(Cn4cnc5nccc(C)c5c4=O)n3)C2)c1.Cc1cccc(OC2CC(c3noc(Cn4cnc5ncccc5c4=O)n3)C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5ncc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1cncc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(C)(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MAOMAMFKRUYPPM-XAHNUTLFSA-N. The full InChI is InChI=1S/C22H20FN5O2.C22H20N6O2.C21H20F2N8O2.C21H19N5O3.3C20H20N8O2.C19H18FN7O2/c1-13-4-3-5-16(8-13)22(23)9-15(10-22)19-26-17(30-27-19)11-28-12-25-20-18(21(28)29)14(2)6-7-24-20;1-12-3-5-13(6-4-12)14-7-15-16(8-14)18(15)20-25-17(30-26-20)9-28-11-24-21-19(22(28)29)27(2)10-23-21;1-21(22,23)11-3-12(5-24-4-11)30-6-13-14(7-30)16(13)18-27-15(33-28-18)8-31-10-26-19-17(20(31)32)29(2)9-25-19;1-13-4-2-5-15(8-13)28-16-9-14(10-16)19-24-18(29-25-19)11-26-12-23-20-17(21(26)27)6-3-7-22-20;1-11-3-12(5-21-4-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-5-12(3-4-21-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-3-4-21-15(5-11)27-7-12-13(8-27)17(12)19-24-16(30-25-19)9-28-20(29)18-14(6-23-28)22-10-26(18)2;1-11-3-5-13(6-4-11)19(20)7-12(8-19)16-22-14(29-24-16)9-27-10-21-17-15(18(27)28)26(2)25-23-17/h3-8,12,15H,9-11H2,1-2H3;3-7,10-11,15-16,18H,8-9H2,1-2H3;3-5,9-10,13-14,16H,6-8H2,1-2H3;2-8,12,14,16H,9-11H2,1H3;2*3-5,9-10,13-14,16H,6-8H2,1-2H3;3-6,10,12-13,17H,7-9H2,1-2H3;3-6,10,12H,7-9H2,1-2H3/t;15-,16+,18+;13-,14+,16?;;2*13-,14+,16?;12-,13+,17?;/m.0....../s1.
What are the key properties of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 3258.43 g/mol, XLogP of 16.39, 34 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[3-fluoro-3-(3-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159510742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).