(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)

C210H279Cl3F9N55O28 — CID 157090512

IUPAC(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)
SMILESCC(C)N(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(C(F)(F)F)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(C(F)(F)F)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(Cl)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.Cc1cc2[nH]c(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)nc2cc1Cl
InChIInChI=1S/C29H42N6O4.C27H39N7O4.C26H34ClN7O3.2C26H32F3N7O3.C26H37N7O4.C25H31ClF3N7O4.C25H32ClN7O3/c1-18(2)34(15-7-6-8-23(36)33-20-11-9-19(10-12-20)29(3,4)5)16-22-25(37)26(38)28(39-22)35-17-32-24-21(30)13-14-31-27(24)35;1-16(31-26(37)32-18-8-6-17(7-9-18)27(2,3)4)11-13-33(5)14-20-22(35)23(36)25(38-20)34-15-30-21-19(28)10-12-29-24(21)34;1-14(2)33(9-5-4-6-21-31-18-10-15(3)16(27)11-19(18)32-21)12-20-23(35)24(36)26(37-20)34-13-30-22-17(28)7-8-29-25(22)34;2*1-14(2)35(11-4-3-8-19-33-17-7-5-6-15(20(17)34-19)26(27,28)29)12-18-22(37)23(38)25(39-18)36-13-32-21-16(30)9-10-31-24(21)36;1-4-17-7-5-8-18(13-17)31-26(36)29-10-6-12-32(16(2)3)14-20-22(34)23(35)25(37-20)33-15-30-21-19(27)9-11-28-24(21)33;1-13(2)35(9-3-7-32-24(39)34-14-4-5-16(26)15(10-14)25(27,28)29)11-18-20(37)21(38)23(40-18)36-12-33-19-17(30)6-8-31-22(19)36;1-14(2)32(11-4-3-8-19-30-17-7-5-6-15(26)20(17)31-19)12-18-22(34)23(35)25(36-18)33-13-29-21-16(27)9-10-28-24(21)33/h9-14,17-18,22,25-26,28,37-38H,6-8,15-16H2,1-5H3,(H2,30,31)(H,33,36);6-10,12,15-16,20,22-23,25,35-36H,11,13-14H2,1-5H3,(H2,28,29)(H2,31,32,37);7-8,10-11,13-14,20,23-24,26,35-36H,4-6,9,12H2,1-3H3,(H2,28,29)(H,31,32);2*5-7,9-10,13-14,18,22-23,25,37-38H,3-4,8,11-12H2,1-2H3,(H2,30,31)(H,33,34);5,7-9,11,13,15-16,20,22-23,25,34-35H,4,6,10,12,14H2,1-3H3,(H2,27,28)(H2,29,31,36);4-6,8,10,12-13,18,20-21,23,37-38H,3,7,9,11H2,1-2H3,(H2,30,31)(H2,32,34,39);5-7,9-10,13-14,18,22-23,25,34-35H,3-4,8,11-12H2,1-2H3,(H2,27,28)(H,30,31)/t22-,25-,26-,28-;16?,20-,22-,23-,25-;20-,23-,24-,26-;2*18-,22-,23-,25-;20-,22-,23-,25-;18-,20-,21-,23-;18-,22-,23-,25-/m11111111/s1
InChIKeyAEPMZAONLWUFES-BNEIMQDNSA-N
MW4299.24 g/mol
LogP23.88
Rot. Bonds73

About (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol) (PubChem CID 157090512) has the molecular formula C210H279Cl3F9N55O28 and a molecular weight of 4299.24 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol).

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)
PubChem CID157090512
Molecular FormulaC210H279Cl3F9N55O28
Molecular Weight4299.24 g/mol
Exact Mass4295.10
IUPAC Name(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)
SMILESCC(C)N(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(C(F)(F)F)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(C(F)(F)F)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(Cl)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.Cc1cc2[nH]c(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)nc2cc1Cl
InChIInChI=1S/C29H42N6O4.C27H39N7O4.C26H34ClN7O3.2C26H32F3N7O3.C26H37N7O4.C25H31ClF3N7O4.C25H32ClN7O3/c1-18(2)34(15-7-6-8-23(36)33-20-11-9-19(10-12-20)29(3,4)5)16-22-25(37)26(38)28(39-22)35-17-32-24-21(30)13-14-31-27(24)35;1-16(31-26(37)32-18-8-6-17(7-9-18)27(2,3)4)11-13-33(5)14-20-22(35)23(36)25(38-20)34-15-30-21-19(28)10-12-29-24(21)34;1-14(2)33(9-5-4-6-21-31-18-10-15(3)16(27)11-19(18)32-21)12-20-23(35)24(36)26(37-20)34-13-30-22-17(28)7-8-29-25(22)34;2*1-14(2)35(11-4-3-8-19-33-17-7-5-6-15(20(17)34-19)26(27,28)29)12-18-22(37)23(38)25(39-18)36-13-32-21-16(30)9-10-31-24(21)36;1-4-17-7-5-8-18(13-17)31-26(36)29-10-6-12-32(16(2)3)14-20-22(34)23(35)25(37-20)33-15-30-21-19(27)9-11-28-24(21)33;1-13(2)35(9-3-7-32-24(39)34-14-4-5-16(26)15(10-14)25(27,28)29)11-18-20(37)21(38)23(40-18)36-12-33-19-17(30)6-8-31-22(19)36;1-14(2)32(11-4-3-8-19-30-17-7-5-6-15(26)20(17)31-19)12-18-22(34)23(35)25(36-18)33-13-29-21-16(27)9-10-28-24(21)33/h9-14,17-18,22,25-26,28,37-38H,6-8,15-16H2,1-5H3,(H2,30,31)(H,33,36);6-10,12,15-16,20,22-23,25,35-36H,11,13-14H2,1-5H3,(H2,28,29)(H2,31,32,37);7-8,10-11,13-14,20,23-24,26,35-36H,4-6,9,12H2,1-3H3,(H2,28,29)(H,31,32);2*5-7,9-10,13-14,18,22-23,25,37-38H,3-4,8,11-12H2,1-2H3,(H2,30,31)(H,33,34);5,7-9,11,13,15-16,20,22-23,25,34-35H,4,6,10,12,14H2,1-3H3,(H2,27,28)(H2,29,31,36);4-6,8,10,12-13,18,20-21,23,37-38H,3,7,9,11H2,1-2H3,(H2,30,31)(H2,32,34,39);5-7,9-10,13-14,18,22-23,25,34-35H,3-4,8,11-12H2,1-2H3,(H2,27,28)(H,30,31)/t22-,25-,26-,28-;16?,20-,22-,23-,25-;20-,23-,24-,26-;2*18-,22-,23-,25-;20-,22-,23-,25-;18-,20-,21-,23-;18-,22-,23-,25-/m11111111/s1
InChIKeyAEPMZAONLWUFES-BNEIMQDNSA-N
XLogP23.88
TPSA1144.49 Ų
H-Bond Donors35
H-Bond Acceptors72
Rotatable Bonds73
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004299.24
LogP ≤ 523.88
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1072

Analyze (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)?
The IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol) (CID 157090512) is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol).
What is the SMILES notation for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)?
The canonical SMILES for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol) is CC(C)N(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(C(F)(F)F)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(C(F)(F)F)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(Cl)cccc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.Cc1cc2[nH]c(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)nc2cc1Cl.
What is the InChIKey of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)?
The InChIKey is AEPMZAONLWUFES-BNEIMQDNSA-N. The full InChI is InChI=1S/C29H42N6O4.C27H39N7O4.C26H34ClN7O3.2C26H32F3N7O3.C26H37N7O4.C25H31ClF3N7O4.C25H32ClN7O3/c1-18(2)34(15-7-6-8-23(36)33-20-11-9-19(10-12-20)29(3,4)5)16-22-25(37)26(38)28(39-22)35-17-32-24-21(30)13-14-31-27(24)35;1-16(31-26(37)32-18-8-6-17(7-9-18)27(2,3)4)11-13-33(5)14-20-22(35)23(36)25(38-20)34-15-30-21-19(28)10-12-29-24(21)34;1-14(2)33(9-5-4-6-21-31-18-10-15(3)16(27)11-19(18)32-21)12-20-23(35)24(36)26(37-20)34-13-30-22-17(28)7-8-29-25(22)34;2*1-14(2)35(11-4-3-8-19-33-17-7-5-6-15(20(17)34-19)26(27,28)29)12-18-22(37)23(38)25(39-18)36-13-32-21-16(30)9-10-31-24(21)36;1-4-17-7-5-8-18(13-17)31-26(36)29-10-6-12-32(16(2)3)14-20-22(34)23(35)25(37-20)33-15-30-21-19(27)9-11-28-24(21)33;1-13(2)35(9-3-7-32-24(39)34-14-4-5-16(26)15(10-14)25(27,28)29)11-18-20(37)21(38)23(40-18)36-12-33-19-17(30)6-8-31-22(19)36;1-14(2)32(11-4-3-8-19-30-17-7-5-6-15(26)20(17)31-19)12-18-22(34)23(35)25(36-18)33-13-29-21-16(27)9-10-28-24(21)33/h9-14,17-18,22,25-26,28,37-38H,6-8,15-16H2,1-5H3,(H2,30,31)(H,33,36);6-10,12,15-16,20,22-23,25,35-36H,11,13-14H2,1-5H3,(H2,28,29)(H2,31,32,37);7-8,10-11,13-14,20,23-24,26,35-36H,4-6,9,12H2,1-3H3,(H2,28,29)(H,31,32);2*5-7,9-10,13-14,18,22-23,25,37-38H,3-4,8,11-12H2,1-2H3,(H2,30,31)(H,33,34);5,7-9,11,13,15-16,20,22-23,25,34-35H,4,6,10,12,14H2,1-3H3,(H2,27,28)(H2,29,31,36);4-6,8,10,12-13,18,20-21,23,37-38H,3,7,9,11H2,1-2H3,(H2,30,31)(H2,32,34,39);5-7,9-10,13-14,18,22-23,25,34-35H,3-4,8,11-12H2,1-2H3,(H2,27,28)(H,30,31)/t22-,25-,26-,28-;16?,20-,22-,23-,25-;20-,23-,24-,26-;2*18-,22-,23-,25-;20-,22-,23-,25-;18-,20-,21-,23-;18-,22-,23-,25-/m11111111/s1.
What are the key properties of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol)?
(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol) has a molecular weight of 4299.24 g/mol, XLogP of 23.88, 73 rotatable bonds, 35 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4-chloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol) is sourced from PubChem (CID 157090512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).