5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine

C22H20BBrCl2N4O2 — CID 159694439

IUPAC5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine
SMILESNc1ccc(-c2ccc(Cl)cc2)cn1.Nc1ccc(Br)cn1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2.C6H6BClO2.C5H5BrN2/c12-10-4-1-8(2-5-10)9-3-6-11(13)14-7-9;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-5(7)8-3-4/h1-7H,(H2,13,14);1-4,9-10H;1-3H,(H2,7,8)
InChIKeyMWVGOWCCULTBRK-UHFFFAOYSA-N
MW534.05 g/mol
LogP4.43
Rot. Bonds2

About 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine

5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine (PubChem CID 159694439) has the molecular formula C22H20BBrCl2N4O2 and a molecular weight of 534.05 g/mol. Its IUPAC name is 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine
PubChem CID159694439
Molecular FormulaC22H20BBrCl2N4O2
Molecular Weight534.05 g/mol
Exact Mass532.02
IUPAC Name5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine
SMILESNc1ccc(-c2ccc(Cl)cc2)cn1.Nc1ccc(Br)cn1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2.C6H6BClO2.C5H5BrN2/c12-10-4-1-8(2-5-10)9-3-6-11(13)14-7-9;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-5(7)8-3-4/h1-7H,(H2,13,14);1-4,9-10H;1-3H,(H2,7,8)
InChIKeyMWVGOWCCULTBRK-UHFFFAOYSA-N
XLogP4.43
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.05
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chlorophenyl)-[3,3'-bipyridine]-6,6'-diamine
CID 118701008
PF-06260933 dihydrochloride
CID 118701007
1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine
CID 56676126
Bis[(5-bromo-2-pyridyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]amino]-methoxy-oxo-vanadium
CID 5273633
3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1H-1,8-naphthyridin-2-yl]pyridin-2-amine
CID 67379866
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 158551520
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
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(4-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 159935967
5-bromopyridine-2,3-diamine;5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 160726542
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 160773046
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(2,3-dichlorophenyl)boronic acid;5-(2,3-dichlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 161110985
3-Bromo-5-(4-chlorophenyl)pyridin-2-amine
CID 58067823

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine?
The IUPAC name of 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine (CID 159694439) is 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine.
What is the SMILES notation for 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine?
The canonical SMILES for 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine is Nc1ccc(-c2ccc(Cl)cc2)cn1.Nc1ccc(Br)cn1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine?
The InChIKey is MWVGOWCCULTBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2.C6H6BClO2.C5H5BrN2/c12-10-4-1-8(2-5-10)9-3-6-11(13)14-7-9;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-5(7)8-3-4/h1-7H,(H2,13,14);1-4,9-10H;1-3H,(H2,7,8).
What are the key properties of 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine?
5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine has a molecular weight of 534.05 g/mol, XLogP of 4.43, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine is sourced from PubChem (CID 159694439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).