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

C32H32N6O2S — CID 71142493

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142493) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 71142493
• Molecular Formula: C32H32N6O2S
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.23
• IUPAC Name: tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Sc5ccccc5)nc43)cc2)CCC1
• InChI: InChI=1S/C32H32N6O2S/c1-31(2,3)40-30(39)37-32(18-8-19-32)21-12-14-22(15-13-21)38-28(24-11-7-20-34-27(24)33)35-25-16-17-26(36-29(25)38)41-23-9-5-4-6-10-23/h4-7,9-17,20H,8,18-19H2,1-3H3,(H2,33,34)(H,37,39)
• InChIKey: NRRJQEZKVCZCJB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	7.12
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-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142493) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Sc5ccccc5)nc43)cc2)CCC1.

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

The InChIKey is NRRJQEZKVCZCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2S/c1-31(2,3)40-30(39)37-32(18-8-19-32)21-12-14-22(15-13-21)38-28(24-11-7-20-34-27(24)33)35-25-16-17-26(36-29(25)38)41-23-9-5-4-6-10-23/h4-7,9-17,20H,8,18-19H2,1-3H3,(H2,33,34)(H,37,39).

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 564.72 g/mol, XLogP of 7.12, 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-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).