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

C35H39N7O2 — CID 171103401

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

tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate (PubChem CID 171103401) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate
• PubChem CID: 171103401
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1
• InChI: InChI=1S/C35H39N7O2/c1-35(2,3)44-34(43)38-26-11-8-21-41(22-19-26)23-24-13-15-27(16-14-24)42-32(28-12-7-20-37-31(28)36)40-30-18-17-29(39-33(30)42)25-9-5-4-6-10-25/h4-7,9-10,12-18,20,26H,8,11,19,21-23H2,1-3H3,(H2,36,37)(H,38,43)
• InChIKey: ZTKJJNPWAVKXHV-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate (CID 171103401) is tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1.

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

The InChIKey is ZTKJJNPWAVKXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-35(2,3)44-34(43)38-26-11-8-21-41(22-19-26)23-24-13-15-27(16-14-24)42-32(28-12-7-20-37-31(28)36)40-30-18-17-29(39-33(30)42)25-9-5-4-6-10-25/h4-7,9-10,12-18,20,26H,8,11,19,21-23H2,1-3H3,(H2,36,37)(H,38,43).

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

tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate has a molecular weight of 589.74 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate is sourced from PubChem (CID 171103401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).