6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one

C166H228F3N39O28 — CID 161338656

IUPAC6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2CCC2)cc1.CC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2COC2)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC(F)(F)F)cc1.CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)CCCCC(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H43N5O4.C30H41N5O5.C27H35N5O4.C26H35F3N8O4.C26H36N8O6.C26H38N8O5/c1-31(2,3)21-12-10-20(11-13-21)17-23(37)9-4-5-16-35(22-7-6-8-22)18-25-27(38)28(39)30(40-25)36-19-34-26-24(32)14-15-33-29(26)36;1-30(2,3)20-9-7-19(8-10-20)14-22(36)6-4-5-13-34(21-16-39-17-21)15-24-26(37)27(38)29(40-24)35-18-33-25-23(31)11-12-32-28(25)35;1-17-23-26(29-15-28-17)32(16-30-23)27-25(35)24(34)22(36-27)14-31(2)11-7-6-10-20(33)12-19-13-21(19)18-8-4-3-5-9-18;1-25(2,3)15-5-7-16(8-6-15)35-24(40)31-9-4-10-36(12-26(27,28)29)11-17-19(38)20(39)23(41-17)37-14-34-18-21(30)32-13-33-22(18)37;1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34/h10-15,19,22,25,27-28,30,38-39H,4-9,16-18H2,1-3H3,(H2,32,33);7-12,18,21,24,26-27,29,37-38H,4-6,13-17H2,1-3H3,(H2,31,32);3-5,8-9,15-16,19,21-22,24-25,27,34-35H,6-7,10-14H2,1-2H3;5-8,13-14,17,19-20,23,38-39H,4,9-12H2,1-3H3,(H2,30,32,33)(H2,31,35,40);6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38)/t25-,27-,28-,30-;24-,26-,27-,29-;19-,21+,22-,24-,25-,27-;17-,19-,20-,23-;2*18-,20-,21-,24-/m111111/s1
InChIKeyVMJMGDQZBTXRMS-XAQFNGPJSA-N
MW3274.89 g/mol
LogP13.36
Rot. Bonds64

About 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one

6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one (PubChem CID 161338656) has the molecular formula C166H228F3N39O28 and a molecular weight of 3274.89 g/mol. Its IUPAC name is 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one.

Molecular Properties

Compound Name6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one
PubChem CID161338656
Molecular FormulaC166H228F3N39O28
Molecular Weight3274.89 g/mol
Exact Mass3272.76
IUPAC Name6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2CCC2)cc1.CC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2COC2)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC(F)(F)F)cc1.CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)CCCCC(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H43N5O4.C30H41N5O5.C27H35N5O4.C26H35F3N8O4.C26H36N8O6.C26H38N8O5/c1-31(2,3)21-12-10-20(11-13-21)17-23(37)9-4-5-16-35(22-7-6-8-22)18-25-27(38)28(39)30(40-25)36-19-34-26-24(32)14-15-33-29(26)36;1-30(2,3)20-9-7-19(8-10-20)14-22(36)6-4-5-13-34(21-16-39-17-21)15-24-26(37)27(38)29(40-24)35-18-33-25-23(31)11-12-32-28(25)35;1-17-23-26(29-15-28-17)32(16-30-23)27-25(35)24(34)22(36-27)14-31(2)11-7-6-10-20(33)12-19-13-21(19)18-8-4-3-5-9-18;1-25(2,3)15-5-7-16(8-6-15)35-24(40)31-9-4-10-36(12-26(27,28)29)11-17-19(38)20(39)23(41-17)37-14-34-18-21(30)32-13-33-22(18)37;1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34/h10-15,19,22,25,27-28,30,38-39H,4-9,16-18H2,1-3H3,(H2,32,33);7-12,18,21,24,26-27,29,37-38H,4-6,13-17H2,1-3H3,(H2,31,32);3-5,8-9,15-16,19,21-22,24-25,27,34-35H,6-7,10-14H2,1-2H3;5-8,13-14,17,19-20,23,38-39H,4,9-12H2,1-3H3,(H2,30,32,33)(H2,31,35,40);6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38)/t25-,27-,28-,30-;24-,26-,27-,29-;19-,21+,22-,24-,25-,27-;17-,19-,20-,23-;2*18-,20-,21-,24-/m111111/s1
InChIKeyVMJMGDQZBTXRMS-XAQFNGPJSA-N
XLogP13.36
TPSA913.86 Ų
H-Bond Donors24
H-Bond Acceptors61
Rotatable Bonds64
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003274.89
LogP ≤ 513.36
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1061

Analyze 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 69018696
(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[methyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[5-[methyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 157575443
(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2R)-2-carboxy-3-[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]propyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[5-[ethyl(1-pyridin-4-ylethenyl)amino]pyrimidin-4-yl]propanoic acid;(2R)-2-[[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2R)-2-carboxy-3-[2-(diethylamino)-5-ethylpyrimidin-4-yl]propyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2R)-2-carboxy-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-ethylpyrimidin-4-yl]propanoic acid
CID 158519134
N-[4-(aminomethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-[4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]phenyl]ethanone;[4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]phenyl]methanol;1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethanol;[3-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methanol
CID 158844509
6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
CID 159927638
Methyl 4-[6-(1-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(1-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160766864
CID 161009441
CID 161009441
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;methane;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 161083235
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;1-(4-tert-butylphenyl)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-(oxetan-3-yl)amino]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
CID 161227725
6-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-1-[3-(1,3-oxazol-5-yl)phenyl]hexan-2-one;8-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-1-thiophen-2-yloctan-4-one;6-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-(4-tert-butylphenyl)-6-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]hexan-2-one
CID 161468052
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[6-(4-tert-butylphenyl)-5-oxohexyl]-methyl-(oxetan-3-yl)azanium;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
CID 161786864
1-[[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]methyl]-3-(4-tert-butylphenyl)urea;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-cyclobutyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-cyclopropyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(2,2-difluoropropyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 162281557

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one?
The IUPAC name of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one (CID 161338656) is 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one.
What is the SMILES notation for 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one?
The canonical SMILES for 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one is CC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2CCC2)cc1.CC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2COC2)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC(F)(F)F)cc1.CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)CCCCC(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one?
The InChIKey is VMJMGDQZBTXRMS-XAQFNGPJSA-N. The full InChI is InChI=1S/C31H43N5O4.C30H41N5O5.C27H35N5O4.C26H35F3N8O4.C26H36N8O6.C26H38N8O5/c1-31(2,3)21-12-10-20(11-13-21)17-23(37)9-4-5-16-35(22-7-6-8-22)18-25-27(38)28(39)30(40-25)36-19-34-26-24(32)14-15-33-29(26)36;1-30(2,3)20-9-7-19(8-10-20)14-22(36)6-4-5-13-34(21-16-39-17-21)15-24-26(37)27(38)29(40-24)35-18-33-25-23(31)11-12-32-28(25)35;1-17-23-26(29-15-28-17)32(16-30-23)27-25(35)24(34)22(36-27)14-31(2)11-7-6-10-20(33)12-19-13-21(19)18-8-4-3-5-9-18;1-25(2,3)15-5-7-16(8-6-15)35-24(40)31-9-4-10-36(12-26(27,28)29)11-17-19(38)20(39)23(41-17)37-14-34-18-21(30)32-13-33-22(18)37;1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34/h10-15,19,22,25,27-28,30,38-39H,4-9,16-18H2,1-3H3,(H2,32,33);7-12,18,21,24,26-27,29,37-38H,4-6,13-17H2,1-3H3,(H2,31,32);3-5,8-9,15-16,19,21-22,24-25,27,34-35H,6-7,10-14H2,1-2H3;5-8,13-14,17,19-20,23,38-39H,4,9-12H2,1-3H3,(H2,30,32,33)(H2,31,35,40);6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38)/t25-,27-,28-,30-;24-,26-,27-,29-;19-,21+,22-,24-,25-,27-;17-,19-,20-,23-;2*18-,20-,21-,24-/m111111/s1.
What are the key properties of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one?
6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one has a molecular weight of 3274.89 g/mol, XLogP of 13.36, 64 rotatable bonds, 24 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one;6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(oxetan-3-yl)amino]-1-(4-tert-butylphenyl)hexan-2-one;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one is sourced from PubChem (CID 161338656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).