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

C16H17N7O — CID 89494216

IUPAC3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
SMILESCN1CCN(c2ncc(-c3cnc4ccc(C=O)nn34)cn2)CC1
InChIInChI=1S/C16H17N7O/c1-21-4-6-22(7-5-21)16-18-8-12(9-19-16)14-10-17-15-3-2-13(11-24)20-23(14)15/h2-3,8-11H,4-7H2,1H3
InChIKeyRSJDYWRUGCUJRW-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.75
Rot. Bonds3

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

3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde (PubChem CID 89494216) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
PubChem CID89494216
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
SMILESCN1CCN(c2ncc(-c3cnc4ccc(C=O)nn34)cn2)CC1
InChIInChI=1S/C16H17N7O/c1-21-4-6-22(7-5-21)16-18-8-12(9-19-16)14-10-17-15-3-2-13(11-24)20-23(14)15/h2-3,8-11H,4-7H2,1H3
InChIKeyRSJDYWRUGCUJRW-UHFFFAOYSA-N
XLogP0.75
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazine
CID 89494136
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494438
3-[4-(1-ethylpiperidin-4-yl)phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494330
3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494382
(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 86279245
5-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 171333757
6-ethenyl-3-[3-fluoro-4-(4-propylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazine
CID 89494263
6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbaldehyde
CID 123546066
3-(1,3-dimethylindazol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)imidazo[1,2-b]pyridazine
CID 59519539
5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 149234250
3-(3-fluorophenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[1,2-b]pyridazine
CID 24850546
1-[4-(6-ethenylimidazo[1,2-b]pyridazin-3-yl)phenyl]-4-ethylpiperazine-2,3-dione
CID 89494440

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde (CID 89494216) is 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde is CN1CCN(c2ncc(-c3cnc4ccc(C=O)nn34)cn2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
The InChIKey is RSJDYWRUGCUJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-21-4-6-22(7-5-21)16-18-8-12(9-19-16)14-10-17-15-3-2-13(11-24)20-23(14)15/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde?
3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde has a molecular weight of 323.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde is sourced from PubChem (CID 89494216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).