tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride

C117H157BCl2N22O13 — CID 159475197

About tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride

tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride (PubChem CID 159475197) has the molecular formula C117H157BCl2N22O13 and a molecular weight of 2161.40 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 159475197
• Molecular Formula: C117H157BCl2N22O13
• Molecular Weight: 2161.40 g/mol
• Exact Mass: 2159.18
• IUPAC Name: tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)c5cccnc5)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCNCC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Cl)nc21.O=C(O)c1cccnc1
• InChI: InChI=1S/C28H32N6O2.C27H37N5O3.C22H29N5O.C21H33BN2O4.C12H16ClN3O.C6H5NO2.CH4.ClH/c1-28(2,3)19-34-24-11-10-23(30-25(24)31(4)27(34)36)20-7-5-9-22(17-20)32-13-15-33(16-14-32)26(35)21-8-6-12-29-18-21;1-26(2,3)18-32-22-12-11-21(28-23(22)29(7)24(32)33)19-9-8-10-20(17-19)30-13-15-31(16-14-30)25(34)35-27(4,5)6;1-22(2,3)15-27-19-9-8-18(24-20(19)25(4)21(27)28)16-6-5-7-17(14-16)26-12-10-23-11-13-26;1-19(2,3)26-18(25)24-13-11-23(12-14-24)17-10-8-9-16(15-17)22-27-20(4,5)21(6,7)28-22;1-12(2,3)7-16-8-5-6-9(13)14-10(8)15(4)11(16)17;8-6(9)5-2-1-3-7-4-5;;/h5-12,17-18H,13-16,19H2,1-4H3;8-12,17H,13-16,18H2,1-7H3;5-9,14,23H,10-13,15H2,1-4H3;8-10,15H,11-14H2,1-7H3;5-6H,7H2,1-4H3;1-4H,(H,8,9);1H4;1H
• InChIKey: KDEVNUKHACHDLW-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 345.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.40
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride (CID 159475197) is tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride is C.CC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCN(C(=O)c5cccnc5)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(N4CCNCC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Cl)nc21.O=C(O)c1cccnc1.

What is the InChIKey of tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is KDEVNUKHACHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.C27H37N5O3.C22H29N5O.C21H33BN2O4.C12H16ClN3O.C6H5NO2.CH4.ClH/c1-28(2,3)19-34-24-11-10-23(30-25(24)31(4)27(34)36)20-7-5-9-22(17-20)32-13-15-33(16-14-32)26(35)21-8-6-12-29-18-21;1-26(2,3)18-32-22-12-11-21(28-23(22)29(7)24(32)33)19-9-8-10-20(17-19)30-13-15-31(16-14-30)25(34)35-27(4,5)6;1-22(2,3)15-27-19-9-8-18(24-20(19)25(4)21(27)28)16-6-5-7-17(14-16)26-12-10-23-11-13-26;1-19(2,3)26-18(25)24-13-11-23(12-14-24)17-10-8-9-16(15-17)22-27-20(4,5)21(6,7)28-22;1-12(2,3)7-16-8-5-6-9(13)14-10(8)15(4)11(16)17;8-6(9)5-2-1-3-7-4-5;;/h5-12,17-18H,13-16,19H2,1-4H3;8-12,17H,13-16,18H2,1-7H3;5-9,14,23H,10-13,15H2,1-4H3;8-10,15H,11-14H2,1-7H3;5-6H,7H2,1-4H3;1-4H,(H,8,9);1H4;1H.

What are the key properties of tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride?

tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 2161.40 g/mol, XLogP of 18.48, 14 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(3-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;methane;pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159475197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).