4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde

C23H14N6OS — CID 141450997

IUPAC4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ncc(C#Cc4ccnc(Nc5nccs5)c4)n3n2)cc1
InChIInChI=1S/C23H14N6OS/c30-15-17-1-4-18(5-2-17)20-7-8-22-26-14-19(29(22)28-20)6-3-16-9-10-24-21(13-16)27-23-25-11-12-31-23/h1-2,4-5,7-15H,(H,24,25,27)
InChIKeyBNEYCIBAKLPTOF-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.20
Rot. Bonds4

About 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde

4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde (PubChem CID 141450997) has the molecular formula C23H14N6OS and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
PubChem CID141450997
Molecular FormulaC23H14N6OS
Molecular Weight422.47 g/mol
Exact Mass422.09
IUPAC Name4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ncc(C#Cc4ccnc(Nc5nccs5)c4)n3n2)cc1
InChIInChI=1S/C23H14N6OS/c30-15-17-1-4-18(5-2-17)20-7-8-22-26-14-19(29(22)28-20)6-3-16-9-10-24-21(13-16)27-23-25-11-12-31-23/h1-2,4-5,7-15H,(H,24,25,27)
InChIKeyBNEYCIBAKLPTOF-UHFFFAOYSA-N
XLogP4.20
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
The IUPAC name of 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde (CID 141450997) is 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde.
What is the SMILES notation for 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
The canonical SMILES for 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde is O=Cc1ccc(-c2ccc3ncc(C#Cc4ccnc(Nc5nccs5)c4)n3n2)cc1.
What is the InChIKey of 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
The InChIKey is BNEYCIBAKLPTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6OS/c30-15-17-1-4-18(5-2-17)20-7-8-22-26-14-19(29(22)28-20)6-3-16-9-10-24-21(13-16)27-23-25-11-12-31-23/h1-2,4-5,7-15H,(H,24,25,27).
What are the key properties of 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde has a molecular weight of 422.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde is sourced from PubChem (CID 141450997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).