4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine

C22H22BBrN4O2 — CID 162037038

IUPAC4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine
SMILESNc1cc(-c2ccccc2)ccn1.Nc1cc(Br)ccn1.OB(O)c1ccccc1
InChIInChI=1S/C11H10N2.C6H7BO2.C5H5BrN2/c12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-8-5(7)3-4/h1-8H,(H2,12,13);1-5,8-9H;1-3H,(H2,7,8)
InChIKeyYWTZQIITHCMMOP-UHFFFAOYSA-N
MW465.16 g/mol
LogP3.12
Rot. Bonds2

About 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine

4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine (PubChem CID 162037038) has the molecular formula C22H22BBrN4O2 and a molecular weight of 465.16 g/mol. Its IUPAC name is 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine.

Molecular Properties

Compound Name4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine
PubChem CID162037038
Molecular FormulaC22H22BBrN4O2
Molecular Weight465.16 g/mol
Exact Mass464.10
IUPAC Name4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine
SMILESNc1cc(-c2ccccc2)ccn1.Nc1cc(Br)ccn1.OB(O)c1ccccc1
InChIInChI=1S/C11H10N2.C6H7BO2.C5H5BrN2/c12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-8-5(7)3-4/h1-8H,(H2,12,13);1-5,8-9H;1-3H,(H2,7,8)
InChIKeyYWTZQIITHCMMOP-UHFFFAOYSA-N
XLogP3.12
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.16
LogP ≤ 53.12
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

1-[3-[4-[3-(2-Amino-4-phenylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-4-phenylpyridin-1-ium-2-amine diiodide
CID 44436185
5-phenyl-3-[(E)-2-pyridin-3-ylethenyl]pyridin-2-amine
CID 44528951
2-[(4-Bromo-2-pyridinyl)amino]-4-phenylpyridine-3-carbonitrile
CID 164912208
US10253017, Example 22
CID 145866187
5-Bromo-3-(pyridin-3-yl)pyridin-2-amine
CID 119084821
1-[12-(2-Amino-4-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine dibromide
CID 44312911
N-[4-[4-(pyridin-2-ylamino)phenyl]phenyl]pyridin-2-amine
CID 5238475
Diphenyl pyridineamine
CID 18000577
5-[1-(4-Fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridin-2-amine
CID 11682194
3-(4-Fluorophenyl)-4-pyridin-4-ylpyridin-2-amine
CID 56983390
3-(2-Fluorophenyl)-4-pyridin-4-ylpyridin-2-amine
CID 57257180
3-(3-Fluorophenyl)-4-pyridin-4-ylpyridin-2-amine
CID 57267651

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine?
The IUPAC name of 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine (CID 162037038) is 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine.
What is the SMILES notation for 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine?
The canonical SMILES for 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine is Nc1cc(-c2ccccc2)ccn1.Nc1cc(Br)ccn1.OB(O)c1ccccc1.
What is the InChIKey of 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine?
The InChIKey is YWTZQIITHCMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2.C6H7BO2.C5H5BrN2/c12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-8-5(7)3-4/h1-8H,(H2,12,13);1-5,8-9H;1-3H,(H2,7,8).
What are the key properties of 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine?
4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine has a molecular weight of 465.16 g/mol, XLogP of 3.12, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine is sourced from PubChem (CID 162037038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).