2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

C40H36BBrN12O2 — CID 158775828

IUPAC2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESBrc1cccc(-c2ncccn2)n1.CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.c1cnc(-c2cccc(-c3cnn(-c4cccnc4)c3)n2)nc1
InChIInChI=1S/C17H12N6.C14H18BN3O2.C9H6BrN3/c1-5-15(22-16(6-1)17-19-8-3-9-20-17)13-10-21-23(12-13)14-4-2-7-18-11-14;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;10-8-4-1-3-7(13-8)9-11-5-2-6-12-9/h1-12H;5-10H,1-4H3;1-6H
InChIKeyIQLOVPZDHITUQA-UHFFFAOYSA-N
MW807.53 g/mol
LogP6.65
Rot. Bonds6

About 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 158775828) has the molecular formula C40H36BBrN12O2 and a molecular weight of 807.53 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
PubChem CID158775828
Molecular FormulaC40H36BBrN12O2
Molecular Weight807.53 g/mol
Exact Mass806.24
IUPAC Name2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESBrc1cccc(-c2ncccn2)n1.CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.c1cnc(-c2cccc(-c3cnn(-c4cccnc4)c3)n2)nc1
InChIInChI=1S/C17H12N6.C14H18BN3O2.C9H6BrN3/c1-5-15(22-16(6-1)17-19-8-3-9-20-17)13-10-21-23(12-13)14-4-2-7-18-11-14;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;10-8-4-1-3-7(13-8)9-11-5-2-6-12-9/h1-12H;5-10H,1-4H3;1-6H
InChIKeyIQLOVPZDHITUQA-UHFFFAOYSA-N
XLogP6.65
TPSA157.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.53
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
5-Bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine
CID 157465821
2-[[7-bromo-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-bromo-6-(2-methylpyrimidin-5-yl)-3H-pyrrolo[3,4-c]pyridine;2-(chloromethoxy)ethyl-trimethylsilane;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane;2,2,2-trifluoroacetaldehyde;trimethyl-[2-[[5-(2-methylpyrimidin-5-yl)-7-prop-2-enylpyrazolo[3,4-c]pyridin-1-yl]methoxy]ethyl]silane
CID 157839903
2-Bromo-6-(trifluoromethyl)pyridine;5-chloropyrazolo[1,5-a]pyrimidine;5-(2-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 158030714
2-Bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 159002482
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
8-Bromo-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;carbanide;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160819800
2-[6-[1-(5-Bromo-3-pyridinyl)pyrazol-4-yl]-2-pyridinyl]pyrimidine
CID 58336774
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
5-Bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157362618
5-Bromo-4-methylpyridin-3-amine;4-methyl-5-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157371583
1,3-Dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
CID 157384851

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 158775828) is 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is Brc1cccc(-c2ncccn2)n1.CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.c1cnc(-c2cccc(-c3cnn(-c4cccnc4)c3)n2)nc1.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The InChIKey is IQLOVPZDHITUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6.C14H18BN3O2.C9H6BrN3/c1-5-15(22-16(6-1)17-19-8-3-9-20-17)13-10-21-23(12-13)14-4-2-7-18-11-14;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;10-8-4-1-3-7(13-8)9-11-5-2-6-12-9/h1-12H;5-10H,1-4H3;1-6H.
What are the key properties of 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 807.53 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)pyrimidine;2-[6-(1-pyridin-3-ylpyrazol-4-yl)-2-pyridinyl]pyrimidine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 158775828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).