(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol

C79H82BBr2F2N17O6 — CID 159371183

IUPAC(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3c2F)CC1.CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3c2F)CC1.CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(Br)c4)[nH]c3c2)CC1.CO.OB(O)c1cncc2ccccc12
InChIInChI=1S/C29H27FN6O.C20H21BrFN5O.C20H22BrN5O.C9H8BNO2.CH4O/c1-35(2)20-10-13-36(14-11-20)25-8-7-23-27(26(25)30)34-29(33-23)28(37)18-9-12-32-24(15-18)22-17-31-16-19-5-3-4-6-21(19)22;1-26(2)13-6-9-27(10-7-13)15-4-3-14-18(17(15)22)25-20(24-14)19(28)12-5-8-23-16(21)11-12;1-25(2)14-6-9-26(10-7-14)15-3-4-16-17(12-15)24-20(23-16)19(27)13-5-8-22-18(21)11-13;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-2/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,33,34);3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,24,25);3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,23,24);1-6,12-13H;2H,1H3
InChIKeyLJTMXXSVZWAOFM-UHFFFAOYSA-N
MW1574.25 g/mol
LogP11.70
Rot. Bonds14

About (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol

(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol (PubChem CID 159371183) has the molecular formula C79H82BBr2F2N17O6 and a molecular weight of 1574.25 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol
PubChem CID159371183
Molecular FormulaC79H82BBr2F2N17O6
Molecular Weight1574.25 g/mol
Exact Mass1571.51
IUPAC Name(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3c2F)CC1.CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3c2F)CC1.CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(Br)c4)[nH]c3c2)CC1.CO.OB(O)c1cncc2ccccc12
InChIInChI=1S/C29H27FN6O.C20H21BrFN5O.C20H22BrN5O.C9H8BNO2.CH4O/c1-35(2)20-10-13-36(14-11-20)25-8-7-23-27(26(25)30)34-29(33-23)28(37)18-9-12-32-24(15-18)22-17-31-16-19-5-3-4-6-21(19)22;1-26(2)13-6-9-27(10-7-13)15-4-3-14-18(17(15)22)25-20(24-14)19(28)12-5-8-23-16(21)11-12;1-25(2)14-6-9-26(10-7-14)15-3-4-16-17(12-15)24-20(23-16)19(27)13-5-8-22-18(21)11-13;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-2/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,33,34);3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,24,25);3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,23,24);1-6,12-13H;2H,1H3
InChIKeyLJTMXXSVZWAOFM-UHFFFAOYSA-N
XLogP11.70
TPSA281.83 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001574.25
LogP ≤ 511.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol with MolForge

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Related Compounds

[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 49785394
[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone
CID 157153407
(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-[2-(4-methylimidazol-1-yl)-4-pyridinyl]methanone;[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-[2-(5-methylimidazol-1-yl)-4-pyridinyl]methanone;5-methyl-1H-imidazole
CID 157390238
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
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
(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-[2-(2-methylbenzimidazol-1-yl)-4-pyridinyl]methanone;2-methyl-1H-benzimidazole
CID 161360300
(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;tert-butyl 4-[5-[4-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazole-2-carbonyl]-2-pyridinyl]-4-methyl-2-pyridinyl]piperazine-1-carboxylate;[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-[2-(4-methyl-6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]methanone;[4-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid
CID 161735738

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol?
The IUPAC name of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol (CID 159371183) is (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol?
The canonical SMILES for (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol is CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3c2F)CC1.CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3c2F)CC1.CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(Br)c4)[nH]c3c2)CC1.CO.OB(O)c1cncc2ccccc12.
What is the InChIKey of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol?
The InChIKey is LJTMXXSVZWAOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O.C20H21BrFN5O.C20H22BrN5O.C9H8BNO2.CH4O/c1-35(2)20-10-13-36(14-11-20)25-8-7-23-27(26(25)30)34-29(33-23)28(37)18-9-12-32-24(15-18)22-17-31-16-19-5-3-4-6-21(19)22;1-26(2)13-6-9-27(10-7-13)15-4-3-14-18(17(15)22)25-20(24-14)19(28)12-5-8-23-16(21)11-12;1-25(2)14-6-9-26(10-7-14)15-3-4-16-17(12-15)24-20(23-16)19(27)13-5-8-22-18(21)11-13;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-2/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,33,34);3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,24,25);3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,23,24);1-6,12-13H;2H,1H3.
What are the key properties of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol?
(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol has a molecular weight of 1574.25 g/mol, XLogP of 11.70, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone;(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone;[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;methanol is sourced from PubChem (CID 159371183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).