tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

C32H40N4O3 — CID 67910163

About tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67910163) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67910163
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCCNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C32H40N4O3/c1-6-8-14-29-34-26-19-20-28(33-21-9-7-2)35-30(26)36(29)22-23-15-17-24(18-16-23)25-12-10-11-13-27(25)38-31(37)39-32(3,4)5/h10-13,15-20H,6-9,14,21-22H2,1-5H3,(H,33,35)
• InChIKey: SMXCBQXLFNRWTA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (CID 67910163) is tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is CCCCNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2n1.

What is the InChIKey of tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is SMXCBQXLFNRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-6-8-14-29-34-26-19-20-28(33-21-9-7-2)35-30(26)36(29)22-23-15-17-24(18-16-23)25-12-10-11-13-27(25)38-31(37)39-32(3,4)5/h10-13,15-20H,6-9,14,21-22H2,1-5H3,(H,33,35).

What are the key properties of tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 528.70 g/mol, XLogP of 8.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67910163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).