1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea

C130H177Cl2F6N35O20 — CID 159889221

About 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea (PubChem CID 159889221) has the molecular formula C130H177Cl2F6N35O20 and a molecular weight of 2734.96 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea
• PubChem CID: 159889221
• Molecular Formula: C130H177Cl2F6N35O20
• Molecular Weight: 2734.96 g/mol
• Exact Mass: 2732.32
• IUPAC Name: 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea
• SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N(C)C)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.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CN(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
• InChI: InChI=1S/C30H45N7O4.2C26H37N7O4.C25H31ClF3N7O4.C23H27ClF3N7O4/c1-19(2)36(16-8-14-32-29(40)34-21-11-9-20(10-12-21)30(3,4)5)17-23-25(38)26(39)28(41-23)37-18-33-24-22(35(6)7)13-15-31-27(24)37;2*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;1-33(8-2-6-30-22(37)32-12-3-4-14(24)13(9-12)23(25,26)27)10-16-18(35)19(36)21(38-16)34-11-31-17-15(28)5-7-29-20(17)34/h9-13,15,18-19,23,25-26,28,38-39H,8,14,16-17H2,1-7H3,(H2,32,34,40);2*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);3-5,7,9,11,16,18-19,21,35-36H,2,6,8,10H2,1H3,(H2,28,29)(H2,30,32,37)/t23-,25-,26-,28-;2*20-,22-,23-,25-;18-,20-,21-,23-;16-,18-,19-,21-/m11111/s1
• InChIKey: NUNIZIDJXFSJJE-OYRYKZDMSA-N
• XLogP: 13.25
• TPSA: 731.17 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2734.96
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea?

The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea (CID 159889221) is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea.

What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea?

The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea is CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N(C)C)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.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C(C)C)c1.CN(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.

What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea?

The InChIKey is NUNIZIDJXFSJJE-OYRYKZDMSA-N. The full InChI is InChI=1S/C30H45N7O4.2C26H37N7O4.C25H31ClF3N7O4.C23H27ClF3N7O4/c1-19(2)36(16-8-14-32-29(40)34-21-11-9-20(10-12-21)30(3,4)5)17-23-25(38)26(39)28(41-23)37-18-33-24-22(35(6)7)13-15-31-27(24)37;2*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;1-33(8-2-6-30-22(37)32-12-3-4-14(24)13(9-12)23(25,26)27)10-16-18(35)19(36)21(38-16)34-11-31-17-15(28)5-7-29-20(17)34/h9-13,15,18-19,23,25-26,28,38-39H,8,14,16-17H2,1-7H3,(H2,32,34,40);2*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);3-5,7,9,11,16,18-19,21,35-36H,2,6,8,10H2,1H3,(H2,28,29)(H2,30,32,37)/t23-,25-,26-,28-;2*20-,22-,23-,25-;18-,20-,21-,23-;16-,18-,19-,21-/m11111/s1.

What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea?

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea has a molecular weight of 2734.96 g/mol, XLogP of 13.25, 47 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]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-[4-chloro-3-(trifluoromethyl)phenyl]urea;bis(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);1-(4-tert-butylphenyl)-3-[3-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]urea is sourced from PubChem (CID 159889221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).