N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

C32H42N8O3S — CID 66581855

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 66581855) has the molecular formula C32H42N8O3S and a molecular weight of 618.81 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
• PubChem CID: 66581855
• Molecular Formula: C32H42N8O3S
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.31
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
• SMILES: NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CN6CCC5CC6)cc4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C32H42N8O3S/c33-13-1-15-38(16-2-14-34)20-23-3-7-27(8-4-23)40-21-26-19-29(35-31(26)36-32(40)41)24-5-9-28(10-6-24)44(42,43)37-30-22-39-17-11-25(30)12-18-39/h3-10,19,21,25,30,37H,1-2,11-18,20,22,33-34H2,(H,35,36,41)
• InChIKey: BAFJUCCEPUMNJT-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 155.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 66581855) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CN6CCC5CC6)cc4)[nH]c3nc2=O)cc1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The InChIKey is BAFJUCCEPUMNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O3S/c33-13-1-15-38(16-2-14-34)20-23-3-7-27(8-4-23)40-21-26-19-29(35-31(26)36-32(40)41)24-5-9-28(10-6-24)44(42,43)37-30-22-39-17-11-25(30)12-18-39/h3-10,19,21,25,30,37H,1-2,11-18,20,22,33-34H2,(H,35,36,41).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 618.81 g/mol, XLogP of 2.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 66581855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).