1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane

C33H44N6O4 — CID 144997954

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane (PubChem CID 144997954) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
• PubChem CID: 144997954
• Molecular Formula: C33H44N6O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.34
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
• SMILES: CC.CC.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cn4cc(OCCN5CCOCC5)ccc4n3)cc2)no1
• InChI: InChI=1S/C29H32N6O4.2C2H6/c1-29(2,3)25-18-26(33-39-25)32-28(36)31-22-7-4-21(5-8-22)6-9-23-19-35-20-24(10-11-27(35)30-23)38-17-14-34-12-15-37-16-13-34;2*1-2/h4-5,7-8,10-11,18-20H,12-17H2,1-3H3,(H2,31,32,33,36);2*1-2H3
• InChIKey: UXTPXYPBISWPNZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 106.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane (CID 144997954) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane is CC.CC.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cn4cc(OCCN5CCOCC5)ccc4n3)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane?

The InChIKey is UXTPXYPBISWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4.2C2H6/c1-29(2,3)25-18-26(33-39-25)32-28(36)31-22-7-4-21(5-8-22)6-9-23-19-35-20-24(10-11-27(35)30-23)38-17-14-34-12-15-37-16-13-34;2*1-2/h4-5,7-8,10-11,18-20H,12-17H2,1-3H3,(H2,31,32,33,36);2*1-2H3.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane has a molecular weight of 588.75 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane is sourced from PubChem (CID 144997954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).