[2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate

C35H43N5O4 — CID 67910211

About [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67910211) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67910211
• Molecular Formula: C35H43N5O4
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.33
• IUPAC Name: [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCCCc1nc2ccc(N(CCCC)C(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
• InChI: InChI=1S/C35H43N5O4/c1-3-5-16-31-37-29-21-22-32(39(23-6-4-2)34(41)36-27-12-8-7-9-13-27)38-33(29)40(31)24-25-17-19-26(20-18-25)28-14-10-11-15-30(28)44-35(42)43/h10-11,14-15,17-22,27H,3-9,12-13,16,23-24H2,1-2H3,(H,36,41)(H,42,43)
• InChIKey: ADHSKDFBMMTVPF-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67910211) is [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate.

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

The canonical SMILES for [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2ccc(N(CCCC)C(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.

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

The InChIKey is ADHSKDFBMMTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-3-5-16-31-37-29-21-22-32(39(23-6-4-2)34(41)36-27-12-8-7-9-13-27)38-33(29)40(31)24-25-17-19-26(20-18-25)28-14-10-11-15-30(28)44-35(42)43/h10-11,14-15,17-22,27H,3-9,12-13,16,23-24H2,1-2H3,(H,36,41)(H,42,43).

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

[2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 597.76 g/mol, XLogP of 8.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67910211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).