1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen

C29H38N6O3 — CID 144812800

About 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen

1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen (PubChem CID 144812800) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen
• PubChem CID: 144812800
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4cc(OCCCN5CC6C[C@@H]6C5)ccc4n3)cc2)no1.[H][H].[H][H]
• InChI: InChI=1S/C29H34N6O3.2H2/c1-29(2,3)25-14-26(33-38-25)32-28(36)30-22-7-5-19(6-8-22)24-18-35-17-23(9-10-27(35)31-24)37-12-4-11-34-15-20-13-21(20)16-34;;/h5-10,14,17-18,20-21H,4,11-13,15-16H2,1-3H3,(H2,30,32,33,36);2*1H/t20-,21?;;/m1../s1
• InChIKey: RECJSSUYJIBYNA-MNXZOPJNSA-N
• XLogP: 6.14
• TPSA: 96.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen?

The IUPAC name of 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen (CID 144812800) is 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen.

What is the SMILES notation for 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen?

The canonical SMILES for 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4cc(OCCCN5CC6C[C@@H]6C5)ccc4n3)cc2)no1.[H][H].[H][H].

What is the InChIKey of 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen?

The InChIKey is RECJSSUYJIBYNA-MNXZOPJNSA-N. The full InChI is InChI=1S/C29H34N6O3.2H2/c1-29(2,3)25-14-26(33-38-25)32-28(36)30-22-7-5-19(6-8-22)24-18-35-17-23(9-10-27(35)31-24)37-12-4-11-34-15-20-13-21(20)16-34;;/h5-10,14,17-18,20-21H,4,11-13,15-16H2,1-3H3,(H2,30,32,33,36);2*1H/t20-,21?;;/m1../s1.

What are the key properties of 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen?

1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen has a molecular weight of 518.66 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]propoxy]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;molecular hydrogen is sourced from PubChem (CID 144812800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).