4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide

C30H39FN8O3S — CID 66581930

About 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581930) has the molecular formula C30H39FN8O3S and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 66581930
• Molecular Formula: C30H39FN8O3S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.28
• IUPAC Name: 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
• SMILES: NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)cc4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H39FN8O3S/c31-27-18-25(43(41,42)37-23-9-13-34-14-10-23)7-8-26(27)28-17-22-20-39(30(40)36-29(22)35-28)24-5-3-21(4-6-24)19-38(15-1-11-32)16-2-12-33/h3-8,17-18,20,23,34,37H,1-2,9-16,19,32-33H2,(H,35,36,40)
• InChIKey: RIYKIIFUGAXZJK-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 164.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide (CID 66581930) is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)cc4F)[nH]c3nc2=O)cc1.

What is the InChIKey of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is RIYKIIFUGAXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O3S/c31-27-18-25(43(41,42)37-23-9-13-34-14-10-23)7-8-26(27)28-17-22-20-39(30(40)36-29(22)35-28)24-5-3-21(4-6-24)19-38(15-1-11-32)16-2-12-33/h3-8,17-18,20,23,34,37H,1-2,9-16,19,32-33H2,(H,35,36,40).

What are the key properties of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?

4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 610.76 g/mol, XLogP of 2.05, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).