2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde

C17H20N4O2S — CID 87623220

IUPAC2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde
SMILESCC(C)C(CO)Nc1ccc2ncc(-c3ccc(CC=O)s3)n2n1
InChIInChI=1S/C17H20N4O2S/c1-11(2)13(10-23)19-16-5-6-17-18-9-14(21(17)20-16)15-4-3-12(24-15)7-8-22/h3-6,8-9,11,13,23H,7,10H2,1-2H3,(H,19,20)
InChIKeyOKSZRYZWJSDHHT-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.63
Rot. Bonds7

About 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde

2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde (PubChem CID 87623220) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde
PubChem CID87623220
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde
SMILESCC(C)C(CO)Nc1ccc2ncc(-c3ccc(CC=O)s3)n2n1
InChIInChI=1S/C17H20N4O2S/c1-11(2)13(10-23)19-16-5-6-17-18-9-14(21(17)20-16)15-4-3-12(24-15)7-8-22/h3-6,8-9,11,13,23H,7,10H2,1-2H3,(H,19,20)
InChIKeyOKSZRYZWJSDHHT-UHFFFAOYSA-N
XLogP2.63
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde?
The IUPAC name of 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde (CID 87623220) is 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde is CC(C)C(CO)Nc1ccc2ncc(-c3ccc(CC=O)s3)n2n1.
What is the InChIKey of 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde?
The InChIKey is OKSZRYZWJSDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11(2)13(10-23)19-16-5-6-17-18-9-14(21(17)20-16)15-4-3-12(24-15)7-8-22/h3-6,8-9,11,13,23H,7,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde?
2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde has a molecular weight of 344.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde is sourced from PubChem (CID 87623220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).