1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea

C29H33N7O4 — CID 118665905

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (PubChem CID 118665905) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
• PubChem CID: 118665905
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cnc4ccc(OCCCN5CCOCC5)nn34)cc2)no1
• InChI: InChI=1S/C29H33N7O4/c1-29(2,3)24-19-25(34-40-24)32-28(37)31-22-8-5-21(6-9-22)7-10-23-20-30-26-11-12-27(33-36(23)26)39-16-4-13-35-14-17-38-18-15-35/h5-6,8-9,11-12,19-20H,4,13-18H2,1-3H3,(H2,31,32,34,37)
• InChIKey: QWVQHWMFJNXBTR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (CID 118665905) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cnc4ccc(OCCCN5CCOCC5)nn34)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The InChIKey is QWVQHWMFJNXBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-29(2,3)24-19-25(34-40-24)32-28(37)31-22-8-5-21(6-9-22)7-10-23-20-30-26-11-12-27(33-36(23)26)39-16-4-13-35-14-17-38-18-15-35/h5-6,8-9,11-12,19-20H,4,13-18H2,1-3H3,(H2,31,32,34,37).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea has a molecular weight of 543.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 118665905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).