tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride

C85H82BBrClN21O9 — CID 159623251

IUPACtert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cl.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCNCC3)ccc2[nH]1.OB(O)c1cncc2ccccc12
InChIInChI=1S/C30H29N7O3.C25H21N7O.C21H23BrN6O3.C9H8BNO2.ClH/c1-30(2,3)40-29(39)37-14-12-36(13-15-37)25-9-8-23-27(34-25)35-28(33-23)26(38)19-10-11-32-24(16-19)22-18-31-17-20-6-4-5-7-21(20)22;33-23(25-29-20-5-6-22(30-24(20)31-25)32-11-9-26-10-12-32)16-7-8-28-21(13-16)19-15-27-14-17-3-1-2-4-18(17)19;1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h4-11,16-18H,12-15H2,1-3H3,(H,33,34,35);1-8,13-15,26H,9-12H2,(H,29,30,31);4-7,12H,8-11H2,1-3H3,(H,24,25,26);1-6,12-13H;1H
InChIKeyQKFJTCIYDJRMCL-UHFFFAOYSA-N
MW1667.90 g/mol
LogP11.80
Rot. Bonds12

About tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride (PubChem CID 159623251) has the molecular formula C85H82BBrClN21O9 and a molecular weight of 1667.90 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride
PubChem CID159623251
Molecular FormulaC85H82BBrClN21O9
Molecular Weight1667.90 g/mol
Exact Mass1665.56
IUPAC Nametert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cl.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCNCC3)ccc2[nH]1.OB(O)c1cncc2ccccc12
InChIInChI=1S/C30H29N7O3.C25H21N7O.C21H23BrN6O3.C9H8BNO2.ClH/c1-30(2,3)40-29(39)37-14-12-36(13-15-37)25-9-8-23-27(34-25)35-28(33-23)26(38)19-10-11-32-24(16-19)22-18-31-17-20-6-4-5-7-21(20)22;33-23(25-29-20-5-6-22(30-24(20)31-25)32-11-9-26-10-12-32)16-7-8-28-21(13-16)19-15-27-14-17-3-1-2-4-18(17)19;1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h4-11,16-18H,12-15H2,1-3H3,(H,33,34,35);1-8,13-15,26H,9-12H2,(H,29,30,31);4-7,12H,8-11H2,1-3H3,(H,24,25,26);1-6,12-13H;1H
InChIKeyQKFJTCIYDJRMCL-UHFFFAOYSA-N
XLogP11.80
TPSA374.55 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.90
LogP ≤ 511.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

4-[2-(2-isoquinolin-4-yl-pyridine-4-carbonyl)-3H-imidazo[4.5-b]pyridine-5-yl]-[1,4]diazepane-1-carboxylic acid tert-butyl ester
CID 66599527
tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 66609578
tert-butyl N-[1-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]pyrrolidin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67292642
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2-isoquinolin-4-yl-4-pyridinyl)-[5-(3-methylpyrrolidin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methanone;molecular hydrogen
CID 144081084
(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 157053260
12-Bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 157317830
2-bromo-N-tert-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-isoquinolin-8-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;isoquinolin-8-ylboronic acid
CID 157817901
[2-(1,4-diazepan-1-yl)-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;[2-[4-(dimethylamino)piperidin-1-yl]-7H-purin-8-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 158249827
2-amino-6-methylpyrimidine-4-carboxamide;2-aminopyridine-4-carboxamide;3-aminopyridine-4-carboxamide;2-aminopyrimidine-4-carboxamide;3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxamide;2-ethylpyridine-4-carboxamide;2-(methylamino)pyridine-4-carboxamide;7H-purine-6-carboxamide;pyridine-4-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-4-carboxamide;7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;quinoline-4-carboxamide;quinoline-5-carboxamide
CID 158385254
(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1,3-dimethylcyclohexyl)methanone;tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 158619378
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride
CID 159106941
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[3,2-d]pyrimidine;methane;6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-pyrido[3,2-d]pyrimidin-4-one;1,2,3,4-tetrahydronaphthalene
CID 159328173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride?
The IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride (CID 159623251) is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride?
The canonical SMILES for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cl.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCNCC3)ccc2[nH]1.OB(O)c1cncc2ccccc12.
What is the InChIKey of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride?
The InChIKey is QKFJTCIYDJRMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3.C25H21N7O.C21H23BrN6O3.C9H8BNO2.ClH/c1-30(2,3)40-29(39)37-14-12-36(13-15-37)25-9-8-23-27(34-25)35-28(33-23)26(38)19-10-11-32-24(16-19)22-18-31-17-20-6-4-5-7-21(20)22;33-23(25-29-20-5-6-22(30-24(20)31-25)32-11-9-26-10-12-32)16-7-8-28-21(13-16)19-15-27-14-17-3-1-2-4-18(17)19;1-21(2,3)31-20(30)28-10-8-27(9-11-28)16-5-4-14-18(25-16)26-19(24-14)17(29)13-6-7-23-15(22)12-13;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h4-11,16-18H,12-15H2,1-3H3,(H,33,34,35);1-8,13-15,26H,9-12H2,(H,29,30,31);4-7,12H,8-11H2,1-3H3,(H,24,25,26);1-6,12-13H;1H.
What are the key properties of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride?
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride has a molecular weight of 1667.90 g/mol, XLogP of 11.80, 12 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;isoquinolin-4-ylboronic acid;(2-isoquinolin-4-yl-4-pyridinyl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 159623251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).