1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine

C89H122B2BrN15O7Si2 — CID 159939882

About 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine

1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 159939882) has the molecular formula C89H122B2BrN15O7Si2 and a molecular weight of 1671.75 g/mol. Its IUPAC name is 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 159939882
• Molecular Formula: C89H122B2BrN15O7Si2
• Molecular Weight: 1671.75 g/mol
• Exact Mass: 1669.86
• IUPAC Name: 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
• SMILES: C.C.C.CB(O)N1CCN(c2ccc3nc(-c4ccc(O)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(OC(C)c5ccccc5)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CC(Br)c1ccccc1.CC(Oc1ccc(-c2nc3nc(N4CCNCC4)ccc3[nH]2)cc1)c1ccccc1
• InChI: InChI=1S/C31H42BN5O3Si.C24H25N5O.C23H34BN5O3Si.C8H9Br.3CH4/c1-24(25-9-7-6-8-10-25)40-27-13-11-26(12-14-27)30-33-28-15-16-29(35-17-19-36(20-18-35)32(2)38)34-31(28)37(30)23-39-21-22-41(3,4)5;1-17(18-5-3-2-4-6-18)30-20-9-7-19(8-10-20)23-26-21-11-12-22(27-24(21)28-23)29-15-13-25-14-16-29;1-24(31)28-13-11-27(12-14-28)21-10-9-20-23(26-21)29(17-32-15-16-33(2,3)4)22(25-20)18-5-7-19(30)8-6-18;1-7(9)8-5-3-2-4-6-8;;;/h6-16,24,38H,17-23H2,1-5H3;2-12,17,25H,13-16H2,1H3,(H,26,27,28);5-10,30-31H,11-17H2,1-4H3;2-7H,1H3;3*1H4
• InChIKey: OASXNZMBEKDPOE-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 228.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.75
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine (CID 159939882) is 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine is C.C.C.CB(O)N1CCN(c2ccc3nc(-c4ccc(O)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(OC(C)c5ccccc5)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CC(Br)c1ccccc1.CC(Oc1ccc(-c2nc3nc(N4CCNCC4)ccc3[nH]2)cc1)c1ccccc1.

What is the InChIKey of 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?

The InChIKey is OASXNZMBEKDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BN5O3Si.C24H25N5O.C23H34BN5O3Si.C8H9Br.3CH4/c1-24(25-9-7-6-8-10-25)40-27-13-11-26(12-14-27)30-33-28-15-16-29(35-17-19-36(20-18-35)32(2)38)34-31(28)37(30)23-39-21-22-41(3,4)5;1-17(18-5-3-2-4-6-18)30-20-9-7-19(8-10-20)23-26-21-11-12-22(27-24(21)28-23)29-15-13-25-14-16-29;1-24(31)28-13-11-27(12-14-28)21-10-9-20-23(26-21)29(17-32-15-16-33(2,3)4)22(25-20)18-5-7-19(30)8-6-18;1-7(9)8-5-3-2-4-6-8;;;/h6-16,24,38H,17-23H2,1-5H3;2-12,17,25H,13-16H2,1H3,(H,26,27,28);5-10,30-31H,11-17H2,1-4H3;2-7H,1H3;3*1H4.

What are the key properties of 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?

1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 1671.75 g/mol, XLogP of 18.36, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromoethylbenzene;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-[4-(1-phenylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;2-[4-(1-phenylethoxy)phenyl]-5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 159939882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).