3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C32H31N7O2S — CID 171563344

About 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171563344) has the molecular formula C32H31N7O2S and a molecular weight of 577.71 g/mol. Its IUPAC name is 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171563344
• Molecular Formula: C32H31N7O2S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.23
• IUPAC Name: 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: C=CS(=O)(=O)N1CC2CCC1CN2Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1
• InChI: InChI=1S/C32H31N7O2S/c1-2-42(40,41)38-21-25-14-15-26(38)20-37(25)19-22-10-12-24(13-11-22)39-31(27-9-6-18-34-30(27)33)36-29-17-16-28(35-32(29)39)23-7-4-3-5-8-23/h2-13,16-18,25-26H,1,14-15,19-21H2,(H2,33,34)
• InChIKey: FFCZWHNPPRUWMB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171563344) is 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is C=CS(=O)(=O)N1CC2CCC1CN2Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1.

What is the InChIKey of 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is FFCZWHNPPRUWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2S/c1-2-42(40,41)38-21-25-14-15-26(38)20-37(25)19-22-10-12-24(13-11-22)39-31(27-9-6-18-34-30(27)33)36-29-17-16-28(35-32(29)39)23-7-4-3-5-8-23/h2-13,16-18,25-26H,1,14-15,19-21H2,(H2,33,34).

What are the key properties of 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 577.71 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171563344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).