N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C26H23BrN6O2 — CID 88888579

IUPACN-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(Cc2cccc(Br)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H23BrN6O2/c1-32-15-17(13-29-32)25-14-28-23-8-7-19(11-24(23)31-25)33(16-18-5-4-6-26(27)30-18)20-9-21(34-2)12-22(10-20)35-3/h4-15H,16H2,1-3H3
InChIKeyJBJLDYOTZAKYCV-UHFFFAOYSA-N
MW531.41 g/mol
LogP5.54
Rot. Bonds7

About N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 88888579) has the molecular formula C26H23BrN6O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID88888579
Molecular FormulaC26H23BrN6O2
Molecular Weight531.41 g/mol
Exact Mass530.11
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(Cc2cccc(Br)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H23BrN6O2/c1-32-15-17(13-29-32)25-14-28-23-8-7-19(11-24(23)31-25)33(16-18-5-4-6-26(27)30-18)20-9-21(34-2)12-22(10-20)35-3/h4-15H,16H2,1-3H3
InChIKeyJBJLDYOTZAKYCV-UHFFFAOYSA-N
XLogP5.54
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 88888579) is N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(Cc2cccc(Br)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is JBJLDYOTZAKYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O2/c1-32-15-17(13-29-32)25-14-28-23-8-7-19(11-24(23)31-25)33(16-18-5-4-6-26(27)30-18)20-9-21(34-2)12-22(10-20)35-3/h4-15H,16H2,1-3H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 531.41 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 88888579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).