4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid

C36H28BClN6O2 — CID 159491579

IUPAC4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid
SMILESNc1cc(-c2ccncc2)cc(C#Cc2ccccc2)n1.Nc1cc(Cl)cc(C#Cc2ccccc2)n1.OB(O)c1ccncc1
InChIInChI=1S/C18H13N3.C13H9ClN2.C5H6BNO2/c19-18-13-16(15-8-10-20-11-9-15)12-17(21-18)7-6-14-4-2-1-3-5-14;14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10;8-6(9)5-1-3-7-4-2-5/h1-5,8-13H,(H2,19,21);1-5,8-9H,(H2,15,16);1-4,8-9H
InChIKeyLYGICQCXXQMSHG-UHFFFAOYSA-N
MW622.93 g/mol
LogP4.60
Rot. Bonds2

About 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid

4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid (PubChem CID 159491579) has the molecular formula C36H28BClN6O2 and a molecular weight of 622.93 g/mol. Its IUPAC name is 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid
PubChem CID159491579
Molecular FormulaC36H28BClN6O2
Molecular Weight622.93 g/mol
Exact Mass622.21
IUPAC Name4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid
SMILESNc1cc(-c2ccncc2)cc(C#Cc2ccccc2)n1.Nc1cc(Cl)cc(C#Cc2ccccc2)n1.OB(O)c1ccncc1
InChIInChI=1S/C18H13N3.C13H9ClN2.C5H6BNO2/c19-18-13-16(15-8-10-20-11-9-15)12-17(21-18)7-6-14-4-2-1-3-5-14;14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10;8-6(9)5-1-3-7-4-2-5/h1-5,8-13H,(H2,19,21);1-5,8-9H,(H2,15,16);1-4,8-9H
InChIKeyLYGICQCXXQMSHG-UHFFFAOYSA-N
XLogP4.60
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.93
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-[2-[2-(3,5-Dichlorophenyl)-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
CID 137633993
US10253017, Example 21
CID 145866186
6-[1-(6-Amino-2-pyridinyl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyridin-2-amine
CID 57795067
6-Chloropyridin-2-amine;methane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 158173941
5-Bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 158717857
6-Chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 159285272
6-Chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 162126233
6-Chloropyridin-2-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 162210797
N-[6-[1-(4-chloro-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-pyridinyl]methanesulfonamide
CID 57794974
4-(4-Chloro-phenyl)-6-methyl-[2,3';5',3'']terpyridin-6''-ylamine
CID 68690332
N-[3-[(1-benzylpiperidin-4-ylidene)methyl]phenyl]-4-(6-chloro-3-pyridinyl)pyridin-2-amine
CID 118429401
5-(3-Chloro-4-pyridinyl)-6-pyridin-4-ylpyridin-2-amine
CID 122508237

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid?
The IUPAC name of 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid (CID 159491579) is 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid.
What is the SMILES notation for 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid?
The canonical SMILES for 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid is Nc1cc(-c2ccncc2)cc(C#Cc2ccccc2)n1.Nc1cc(Cl)cc(C#Cc2ccccc2)n1.OB(O)c1ccncc1.
What is the InChIKey of 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid?
The InChIKey is LYGICQCXXQMSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3.C13H9ClN2.C5H6BNO2/c19-18-13-16(15-8-10-20-11-9-15)12-17(21-18)7-6-14-4-2-1-3-5-14;14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10;8-6(9)5-1-3-7-4-2-5/h1-5,8-13H,(H2,19,21);1-5,8-9H,(H2,15,16);1-4,8-9H.
What are the key properties of 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid?
4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid has a molecular weight of 622.93 g/mol, XLogP of 4.60, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-phenylethynyl)pyridin-2-amine;6-(2-phenylethynyl)-4-pyridin-4-ylpyridin-2-amine;pyridin-4-ylboronic acid is sourced from PubChem (CID 159491579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).