tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate

C31H37N5O4 — CID 67910099

About tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67910099) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67910099
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCc1nc2nc(C)c(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H37N5O4/c1-8-11-27-34-28-25(18-24(20(2)32-28)33-29(37)35(6)7)36(27)19-21-14-16-22(17-15-21)23-12-9-10-13-26(23)39-30(38)40-31(3,4)5/h9-10,12-18H,8,11,19H2,1-7H3,(H,33,37)
• InChIKey: AACFREZNSFZJLO-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate (CID 67910099) is tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2nc(C)c(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is AACFREZNSFZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-8-11-27-34-28-25(18-24(20(2)32-28)33-29(37)35(6)7)36(27)19-21-14-16-22(17-15-21)23-12-9-10-13-26(23)39-30(38)40-31(3,4)5/h9-10,12-18H,8,11,19H2,1-7H3,(H,33,37).

What are the key properties of tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 543.67 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67910099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).