4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde

C17H17FN4O — CID 86696346

IUPAC4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde
SMILESCCCCNc1ccc2ncc(-c3ccc(C=O)cc3F)n2n1
InChIInChI=1S/C17H17FN4O/c1-2-3-8-19-16-6-7-17-20-10-15(22(17)21-16)13-5-4-12(11-23)9-14(13)18/h4-7,9-11H,2-3,8H2,1H3,(H,19,21)
InChIKeyKKKIQLDRGXZVAX-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.56
Rot. Bonds6

About 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde

4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde (PubChem CID 86696346) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde
PubChem CID86696346
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde
SMILESCCCCNc1ccc2ncc(-c3ccc(C=O)cc3F)n2n1
InChIInChI=1S/C17H17FN4O/c1-2-3-8-19-16-6-7-17-20-10-15(22(17)21-16)13-5-4-12(11-23)9-14(13)18/h4-7,9-11H,2-3,8H2,1H3,(H,19,21)
InChIKeyKKKIQLDRGXZVAX-UHFFFAOYSA-N
XLogP3.56
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde (CID 86696346) is 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde is CCCCNc1ccc2ncc(-c3ccc(C=O)cc3F)n2n1.
What is the InChIKey of 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde?
The InChIKey is KKKIQLDRGXZVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-2-3-8-19-16-6-7-17-20-10-15(22(17)21-16)13-5-4-12(11-23)9-14(13)18/h4-7,9-11H,2-3,8H2,1H3,(H,19,21).
What are the key properties of 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde?
4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde has a molecular weight of 312.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)imidazo[1,2-b]pyridazin-3-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 86696346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).