3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde

C17H19N5OS — CID 89494438

IUPAC3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
SMILESCN1CCN(Cc2ccc(-c3cnc4ccc(C=O)nn34)s2)CC1
InChIInChI=1S/C17H19N5OS/c1-20-6-8-21(9-7-20)11-14-3-4-16(24-14)15-10-18-17-5-2-13(12-23)19-22(15)17/h2-5,10,12H,6-9,11H2,1H3
InChIKeyWUEGXQLSCHMNLW-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.02
Rot. Bonds4

About 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde

3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde (PubChem CID 89494438) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde.

Molecular Properties

Compound Name3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
PubChem CID89494438
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
SMILESCN1CCN(Cc2ccc(-c3cnc4ccc(C=O)nn34)s2)CC1
InChIInChI=1S/C17H19N5OS/c1-20-6-8-21(9-7-20)11-14-3-4-16(24-14)15-10-18-17-5-2-13(12-23)19-22(15)17/h2-5,10,12H,6-9,11H2,1H3
InChIKeyWUEGXQLSCHMNLW-UHFFFAOYSA-N
XLogP2.02
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494216
3-[4-(1-ethylpiperidin-4-yl)phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494330
6-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazine
CID 89494136
6-[3-(4-methylpiperazin-1-yl)propoxy]-3-thiophen-2-ylimidazo[1,2-b]pyridazine
CID 68820661
2-[5-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]acetaldehyde
CID 87623220
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494382
6-chloro-3-(5-methylthiophen-2-yl)imidazo[1,2-b]pyridazine
CID 144699039
5-[2-(4-methylpiperazin-1-yl)ethoxy]pyridine-2-carbaldehyde
CID 82892009
1-methyl-N-[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-sulfonamide
CID 178079392
6-ethenyl-3-[4-(1-ethylpiperidin-4-yl)phenyl]imidazo[1,2-b]pyridazine
CID 89494028
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The IUPAC name of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde (CID 89494438) is 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde.
What is the SMILES notation for 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The canonical SMILES for 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde is CN1CCN(Cc2ccc(-c3cnc4ccc(C=O)nn34)s2)CC1.
What is the InChIKey of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The InChIKey is WUEGXQLSCHMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-20-6-8-21(9-7-20)11-14-3-4-16(24-14)15-10-18-17-5-2-13(12-23)19-22(15)17/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde has a molecular weight of 341.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde is sourced from PubChem (CID 89494438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).