tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

C33H39N5O4 — CID 67910615

About tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67910615) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67910615
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCCc1nc2cc(N3CCCNC3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H39N5O4/c1-6-7-13-29-36-26-20-27(37-19-10-18-34-31(37)39)22(2)35-30(26)38(29)21-23-14-16-24(17-15-23)25-11-8-9-12-28(25)41-32(40)42-33(3,4)5/h8-9,11-12,14-17,20H,6-7,10,13,18-19,21H2,1-5H3,(H,34,39)
• InChIKey: CZGMATLELNBCRK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	7.03
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-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (CID 67910615) is tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is CCCCc1nc2cc(N3CCCNC3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is CZGMATLELNBCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-6-7-13-29-36-26-20-27(37-19-10-18-34-31(37)39)22(2)35-30(26)38(29)21-23-14-16-24(17-15-23)25-11-8-9-12-28(25)41-32(40)42-33(3,4)5/h8-9,11-12,14-17,20H,6-7,10,13,18-19,21H2,1-5H3,(H,34,39).

What are the key properties of tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[2-butyl-5-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 569.71 g/mol, XLogP of 7.03, 8 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-methyl-6-(2-oxo-1,3-diazinan-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67910615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).