(6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine

C30H38BBrN4O2 — CID 157322591

IUPAC(6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine
SMILESCC(C)(C)c1cccc(-c2ccc(N)nc2)c1.CC(C)(C)c1cccc(Br)c1.Nc1ccc(B(O)O)cn1
InChIInChI=1S/C15H18N2.C10H13Br.C5H7BN2O2/c1-15(2,3)13-6-4-5-11(9-13)12-7-8-14(16)17-10-12;1-10(2,3)8-5-4-6-9(11)7-8;7-5-2-1-4(3-8-5)6(9)10/h4-10H,1-3H3,(H2,16,17);4-7H,1-3H3;1-3,9-10H,(H2,7,8)
InChIKeyBEIOYIQIJFTZIB-UHFFFAOYSA-N
MW577.38 g/mol
LogP5.72
Rot. Bonds2

About (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine

(6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine (PubChem CID 157322591) has the molecular formula C30H38BBrN4O2 and a molecular weight of 577.38 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine
PubChem CID157322591
Molecular FormulaC30H38BBrN4O2
Molecular Weight577.38 g/mol
Exact Mass576.23
IUPAC Name(6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine
SMILESCC(C)(C)c1cccc(-c2ccc(N)nc2)c1.CC(C)(C)c1cccc(Br)c1.Nc1ccc(B(O)O)cn1
InChIInChI=1S/C15H18N2.C10H13Br.C5H7BN2O2/c1-15(2,3)13-6-4-5-11(9-13)12-7-8-14(16)17-10-12;1-10(2,3)8-5-4-6-9(11)7-8;7-5-2-1-4(3-8-5)6(9)10/h4-10H,1-3H3,(H2,16,17);4-7H,1-3H3;1-3,9-10H,(H2,7,8)
InChIKeyBEIOYIQIJFTZIB-UHFFFAOYSA-N
XLogP5.72
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.38
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine with MolForge

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Related Compounds

7-Bromo-5-(2-fluoro-6-methylphenyl)isoquinolin-3-amine
CID 156317124
2-Bromo-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine;4-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridin-2-amine
CID 157366596
5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine
CID 21266482
2-[3-(2-Amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile
CID 89174829
7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid
CID 90815470
5-[3-[3-(6-Amino-3-pyridinyl)phenyl]phenyl]pyridin-2-amine
CID 91029082
5-(2-Amino-5-methyl-4-pyridinyl)-3-bromopyridin-2-amine
CID 118045722
4-N-[4-[6-[(3-bromophenyl)methylamino]-2-pyridinyl]-5-methyl-2-pyridinyl]cyclohexane-1,4-diamine
CID 123411465
5-Bromopyridin-2-amine;5-(cyclohexen-1-yl)pyridin-2-amine
CID 156212688
2-(3-Bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
CID 157063490
5-Bromo-4-tert-butylpyridin-2-amine;4-tert-butylpyridin-2-amine
CID 157188443
2,5-Dibromo-4-methylpyridine;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid
CID 157357203

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine?
The IUPAC name of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine (CID 157322591) is (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine.
What is the SMILES notation for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine?
The canonical SMILES for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine is CC(C)(C)c1cccc(-c2ccc(N)nc2)c1.CC(C)(C)c1cccc(Br)c1.Nc1ccc(B(O)O)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine?
The InChIKey is BEIOYIQIJFTZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C10H13Br.C5H7BN2O2/c1-15(2,3)13-6-4-5-11(9-13)12-7-8-14(16)17-10-12;1-10(2,3)8-5-4-6-9(11)7-8;7-5-2-1-4(3-8-5)6(9)10/h4-10H,1-3H3,(H2,16,17);4-7H,1-3H3;1-3,9-10H,(H2,7,8).
What are the key properties of (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine?
(6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine has a molecular weight of 577.38 g/mol, XLogP of 5.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine is sourced from PubChem (CID 157322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).