3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C23H18BrN7 — CID 46832047

IUPAC3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(c1cccc(-c2ncc(Br)cn2)c1)c1nnc2ccc(Nc3ccccc3)nn12
InChIInChI=1S/C23H18BrN7/c1-15(16-6-5-7-17(12-16)22-25-13-18(24)14-26-22)23-29-28-21-11-10-20(30-31(21)23)27-19-8-3-2-4-9-19/h2-15H,1H3,(H,27,30)
InChIKeyKNQICKAFOABPBB-UHFFFAOYSA-N
MW472.35 g/mol
LogP5.24
Rot. Bonds5

About 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 46832047) has the molecular formula C23H18BrN7 and a molecular weight of 472.35 g/mol. Its IUPAC name is 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID46832047
Molecular FormulaC23H18BrN7
Molecular Weight472.35 g/mol
Exact Mass471.08
IUPAC Name3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(c1cccc(-c2ncc(Br)cn2)c1)c1nnc2ccc(Nc3ccccc3)nn12
InChIInChI=1S/C23H18BrN7/c1-15(16-6-5-7-17(12-16)22-25-13-18(24)14-26-22)23-29-28-21-11-10-20(30-31(21)23)27-19-8-3-2-4-9-19/h2-15H,1H3,(H,27,30)
InChIKeyKNQICKAFOABPBB-UHFFFAOYSA-N
XLogP5.24
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 46832047) is 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(c1cccc(-c2ncc(Br)cn2)c1)c1nnc2ccc(Nc3ccccc3)nn12.
What is the InChIKey of 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is KNQICKAFOABPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN7/c1-15(16-6-5-7-17(12-16)22-25-13-18(24)14-26-22)23-29-28-21-11-10-20(30-31(21)23)27-19-8-3-2-4-9-19/h2-15H,1H3,(H,27,30).
What are the key properties of 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 472.35 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(5-bromopyrimidin-2-yl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 46832047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).