4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde

C21H15N5O — CID 167112720

IUPAC4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde
SMILESCc1cc(-c2ccc3ncc(C#Cc4ccnc(N)c4)n3n2)ccc1C=O
InChIInChI=1S/C21H15N5O/c1-14-10-16(3-4-17(14)13-27)19-6-7-21-24-12-18(26(21)25-19)5-2-15-8-9-23-20(22)11-15/h3-4,6-13H,1H3,(H2,22,23)
InChIKeyCAZXESXTAMLJDP-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.89
Rot. Bonds2

About 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde

4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde (PubChem CID 167112720) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde
PubChem CID167112720
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde
SMILESCc1cc(-c2ccc3ncc(C#Cc4ccnc(N)c4)n3n2)ccc1C=O
InChIInChI=1S/C21H15N5O/c1-14-10-16(3-4-17(14)13-27)19-6-7-21-24-12-18(26(21)25-19)5-2-15-8-9-23-20(22)11-15/h3-4,6-13H,1H3,(H2,22,23)
InChIKeyCAZXESXTAMLJDP-UHFFFAOYSA-N
XLogP2.89
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde (CID 167112720) is 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde is Cc1cc(-c2ccc3ncc(C#Cc4ccnc(N)c4)n3n2)ccc1C=O.
What is the InChIKey of 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde?
The InChIKey is CAZXESXTAMLJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c1-14-10-16(3-4-17(14)13-27)19-6-7-21-24-12-18(26(21)25-19)5-2-15-8-9-23-20(22)11-15/h3-4,6-13H,1H3,(H2,22,23).
What are the key properties of 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde?
4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde has a molecular weight of 353.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 167112720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).