tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

C35H43N5O4 — CID 67910597

About tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67910597) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67910597
• Molecular Formula: C35H43N5O4
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.33
• IUPAC Name: tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCc1nc2ccc(NCCC(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C35H43N5O4/c1-5-31-38-28-19-20-30(36-22-21-32(41)37-26-11-7-6-8-12-26)39-33(28)40(31)23-24-15-17-25(18-16-24)27-13-9-10-14-29(27)43-34(42)44-35(2,3)4/h9-10,13-20,26H,5-8,11-12,21-23H2,1-4H3,(H,36,39)(H,37,41)
• InChIKey: OOPRVBWVPIPDHW-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (CID 67910597) is tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

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

The canonical SMILES for tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is CCc1nc2ccc(NCCC(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

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

The InChIKey is OOPRVBWVPIPDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-5-31-38-28-19-20-30(36-22-21-32(41)37-26-11-7-6-8-12-26)39-33(28)40(31)23-24-15-17-25(18-16-24)27-13-9-10-14-29(27)43-34(42)44-35(2,3)4/h9-10,13-20,26H,5-8,11-12,21-23H2,1-4H3,(H,36,39)(H,37,41).

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

tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 597.76 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[5-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2-ethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67910597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).