1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea

C29H31N7O4 — CID 139418024

About 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea

1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (PubChem CID 139418024) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
• PubChem CID: 139418024
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
• SMILES: CC(C)(C)C1C#CC(NC(=O)Nc2ccc(C#Cc3cnc4cc(OCCN5CCOCC5)cnn34)cc2)=NO1
• InChI: InChI=1S/C29H31N7O4/c1-29(2,3)25-10-11-26(34-40-25)33-28(37)32-22-7-4-21(5-8-22)6-9-23-19-30-27-18-24(20-31-36(23)27)39-17-14-35-12-15-38-16-13-35/h4-5,7-8,18-20,25H,12-17H2,1-3H3,(H2,32,33,34,37)
• InChIKey: BOMJWENXQQWSRU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The IUPAC name of 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (CID 139418024) is 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The canonical SMILES for 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is CC(C)(C)C1C#CC(NC(=O)Nc2ccc(C#Cc3cnc4cc(OCCN5CCOCC5)cnn34)cc2)=NO1.

What is the InChIKey of 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The InChIKey is BOMJWENXQQWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-29(2,3)25-10-11-26(34-40-25)33-28(37)32-22-7-4-21(5-8-22)6-9-23-19-30-27-18-24(20-31-36(23)27)39-17-14-35-12-15-38-16-13-35/h4-5,7-8,18-20,25H,12-17H2,1-3H3,(H2,32,33,34,37).

What are the key properties of 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea has a molecular weight of 541.61 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl)-3-[4-[2-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 139418024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).