tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate

C32H39N7O2 — CID 171068728

About tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate

tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate (PubChem CID 171068728) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate
• PubChem CID: 171068728
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate
• SMILES: C=CCC(N1CCCC(NC(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21
• InChI: InChI=1S/C32H39N7O2/c1-5-11-27(38-20-10-14-23(18-21-38)35-31(40)41-32(2,3)4)39-29(24-15-9-19-34-28(24)33)37-26-17-16-25(36-30(26)39)22-12-7-6-8-13-22/h5-9,12-13,15-17,19,23,27H,1,10-11,14,18,20-21H2,2-4H3,(H2,33,34)(H,35,40)
• InChIKey: OKSJCBIHXWAPCC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate (CID 171068728) is tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate is C=CCC(N1CCCC(NC(=O)OC(C)(C)C)CC1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21.

What is the InChIKey of tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate?

The InChIKey is OKSJCBIHXWAPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-5-11-27(38-20-10-14-23(18-21-38)35-31(40)41-32(2,3)4)39-29(24-15-9-19-34-28(24)33)37-26-17-16-25(36-30(26)39)22-12-7-6-8-13-22/h5-9,12-13,15-17,19,23,27H,1,10-11,14,18,20-21H2,2-4H3,(H2,33,34)(H,35,40).

What are the key properties of tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate?

tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate has a molecular weight of 553.71 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate is sourced from PubChem (CID 171068728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).