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

C53H52BBrN14O2 — CID 164959741

IUPAC5-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
SMILESC.CC(Nc1c(C#N)cnc2ccc(-c3cnc4n[nH]nc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=N/c1cc(Br)cnc1N
InChIInChI=1S/C24H26BN3O2.C23H17N7.C5H5BrN4.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-14(15-5-3-2-4-6-15)27-22-18(11-24)13-25-20-8-7-16(9-19(20)22)17-10-21-23(26-12-17)29-30-28-21;6-3-1-4(10-8)5(7)9-2-3;/h6-13,15-16H,1-5H3,(H,27,28);2-10,12-14H,1H3,(H,25,27)(H,26,28,29,30);1-2,8H,(H2,7,9);1H4/b;;10-8+;
InChIKeyBRDJNANCOCAEDV-OYHVZCJOSA-N
MW1007.81 g/mol
LogP11.92
Rot. Bonds9

About 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

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 (PubChem CID 164959741) has the molecular formula C53H52BBrN14O2 and a molecular weight of 1007.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164959741
Molecular FormulaC53H52BBrN14O2
Molecular Weight1007.81 g/mol
Exact Mass1006.37
IUPAC Name5-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
SMILESC.CC(Nc1c(C#N)cnc2ccc(-c3cnc4n[nH]nc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=N/c1cc(Br)cnc1N
InChIInChI=1S/C24H26BN3O2.C23H17N7.C5H5BrN4.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-14(15-5-3-2-4-6-15)27-22-18(11-24)13-25-20-8-7-16(9-19(20)22)17-10-21-23(26-12-17)29-30-28-21;6-3-1-4(10-8)5(7)9-2-3;/h6-13,15-16H,1-5H3,(H,27,28);2-10,12-14H,1H3,(H,25,27)(H,26,28,29,30);1-2,8H,(H2,7,9);1H4/b;;10-8+;
InChIKeyBRDJNANCOCAEDV-OYHVZCJOSA-N
XLogP11.92
TPSA245.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.81
LogP ≤ 511.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-[6-(5-Amino-3-pyridinyl)indazol-1-yl]pyridine-2-carbonitrile;5-bromopyridin-3-amine;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
CID 157146654
8-bromo-6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile;6-[(2R)-2-(1-cyclopropyltriazol-4-yl)-2-deuterio-2-(4-fluorophenyl)ethyl]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
CID 157315650
4-[(4-amino-8-bromopyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 157329851
6-bromo-2H-triazolo[4,5-b]pyridine;4-pyridin-4-yl-6-(2H-triazolo[4,5-b]pyridin-6-yl)quinoline
CID 157332457
2-Bromopyrazolo[5,1-a]isoquinoline;carbanide;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,4]triazolo[5,1-a]isoquinoline
CID 157689302
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
5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 158706261
9-(4-Bromophenyl)carbazole-3-carbonitrile;9-[4-[4-(5-phenyl-4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole-3-carbonitrile;5-phenyl-4,6-dipyridin-2-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 159064000
6-Bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
CID 159064126
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
3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 159380982
[4-(Aminomethyl)phenyl]boronic acid;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]phenyl]methanamine;hydrochloride
CID 160316986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4n[nH]nc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=N/c1cc(Br)cnc1N.
What is the InChIKey of 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?
The InChIKey is BRDJNANCOCAEDV-OYHVZCJOSA-N. The full InChI is InChI=1S/C24H26BN3O2.C23H17N7.C5H5BrN4.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-14(15-5-3-2-4-6-15)27-22-18(11-24)13-25-20-8-7-16(9-19(20)22)17-10-21-23(26-12-17)29-30-28-21;6-3-1-4(10-8)5(7)9-2-3;/h6-13,15-16H,1-5H3,(H,27,28);2-10,12-14H,1H3,(H,25,27)(H,26,28,29,30);1-2,8H,(H2,7,9);1H4/b;;10-8+;.
What are the key properties of 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?
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 has a molecular weight of 1007.81 g/mol, XLogP of 11.92, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164959741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).