6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine

C67H64BBr2ClN14O2 — CID 165046056

IUPAC6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine
SMILESC.C.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4[nH]ncc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc3[nH]ncc3c2)OC1(C)C.N#Cc1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C24H18N6.C18H14BrN3.C12H16BN3O2.C10H4BrClN2.3CH4/c1-15(16-5-3-2-4-6-16)29-23-20(11-25)13-26-22-8-7-17(10-21(22)23)18-9-19-14-28-30-24(19)27-12-18;1-12(13-5-3-2-4-6-13)22-18-14(10-20)11-21-17-8-7-15(19)9-16(17)18;1-11(2)12(3,4)18-13(17-11)9-5-8-6-15-16-10(8)14-7-9;11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9;;;/h2-10,12-15H,1H3,(H,26,29)(H,27,28,30);2-9,11-12H,1H3,(H,21,22);5-7H,1-4H3,(H,14,15,16);1-3,5H;3*1H4
InChIKeyOXJZIZLZQMMFFX-UHFFFAOYSA-N
MW1303.42 g/mol
LogP16.95
Rot. Bonds8

About 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine

6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine (PubChem CID 165046056) has the molecular formula C67H64BBr2ClN14O2 and a molecular weight of 1303.42 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine
PubChem CID165046056
Molecular FormulaC67H64BBr2ClN14O2
Molecular Weight1303.42 g/mol
Exact Mass1300.35
IUPAC Name6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine
SMILESC.C.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4[nH]ncc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc3[nH]ncc3c2)OC1(C)C.N#Cc1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C24H18N6.C18H14BrN3.C12H16BN3O2.C10H4BrClN2.3CH4/c1-15(16-5-3-2-4-6-16)29-23-20(11-25)13-26-22-8-7-17(10-21(22)23)18-9-19-14-28-30-24(19)27-12-18;1-12(13-5-3-2-4-6-13)22-18-14(10-20)11-21-17-8-7-15(19)9-16(17)18;1-11(2)12(3,4)18-13(17-11)9-5-8-6-15-16-10(8)14-7-9;11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9;;;/h2-10,12-15H,1H3,(H,26,29)(H,27,28,30);2-9,11-12H,1H3,(H,21,22);5-7H,1-4H3,(H,14,15,16);1-3,5H;3*1H4
InChIKeyOXJZIZLZQMMFFX-UHFFFAOYSA-N
XLogP16.95
TPSA235.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.42
LogP ≤ 516.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dicesium;6-bromo-2-chloroquinoline;6-bromo-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;6-(2,7-dimethylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydride;oxido formate;N,2,2,6,6-pentamethylpiperidin-4-amine
CID 157550421
8-Bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-phenyl-8-quinolin-6-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157831061
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromoquinoline;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-quinolin-6-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158862912
6-bromo-2-chloro-4-methylquinazoline;6-bromo-4-methyl-N-pyridin-3-ylquinazolin-2-amine;4-methyl-6-(1H-pyrazol-4-yl)-N-pyridin-3-ylquinazolin-2-amine;pyridin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 159291031
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromoquinoline;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-quinolin-6-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160296591
6-Bromo-8-methylquinoline;8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(8-(8-methylquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160971505
6-bromo-2-chloro-4-methylquinazoline;6-bromo-N,4-dimethylquinazolin-2-amine;N,4-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-2-amine;methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 162136450
6-Bromo-2-chloroquinoline;6-bromo-2-pyrazol-1-ylquinoline;1,3-dihydropyrazol-3-ylium;dodeca-2,4,6,8,10-pentayne;2-pyrazol-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 163562192
5-bromo-3-diazenylpyridin-2-amine;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(2H-triazolo[4,5-b]pyridin-6-yl)quinoline-3-carbonitrile
CID 164959741
5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
CID 164984709
5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
CID 165015913
CID 165028435
CID 165028435

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine (CID 165046056) is 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine is C.C.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4[nH]ncc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc3[nH]ncc3c2)OC1(C)C.N#Cc1cnc2ccc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is OXJZIZLZQMMFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6.C18H14BrN3.C12H16BN3O2.C10H4BrClN2.3CH4/c1-15(16-5-3-2-4-6-16)29-23-20(11-25)13-26-22-8-7-17(10-21(22)23)18-9-19-14-28-30-24(19)27-12-18;1-12(13-5-3-2-4-6-13)22-18-14(10-20)11-21-17-8-7-15(19)9-16(17)18;1-11(2)12(3,4)18-13(17-11)9-5-8-6-15-16-10(8)14-7-9;11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9;;;/h2-10,12-15H,1H3,(H,26,29)(H,27,28,30);2-9,11-12H,1H3,(H,21,22);5-7H,1-4H3,(H,14,15,16);1-3,5H;3*1H4.
What are the key properties of 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine?
6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 1303.42 g/mol, XLogP of 16.95, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloroquinoline-3-carbonitrile;6-bromo-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 165046056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).