4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide

C29H34FN7O3S — CID 66581791

About 4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581791) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[3-[4-[(4-aminopiperidin-1-yl)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-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 66581791
• Molecular Formula: C29H34FN7O3S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.24
• IUPAC Name: 4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
• SMILES: NC1CCN(Cc2ccc(-n3cc4cc(-c5ccc(S(=O)(=O)NC6CCNCC6)cc5F)[nH]c4nc3=O)cc2)CC1
• InChI: InChI=1S/C29H34FN7O3S/c30-26-16-24(41(39,40)35-22-7-11-32-12-8-22)5-6-25(26)27-15-20-18-37(29(38)34-28(20)33-27)23-3-1-19(2-4-23)17-36-13-9-21(31)10-14-36/h1-6,15-16,18,21-22,32,35H,7-14,17,31H2,(H,33,34,38)
• InChIKey: SKAOUOUVECJFQL-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 138.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-aminopiperidin-1-yl)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-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide (CID 66581791) is 4-[3-[4-[(4-aminopiperidin-1-yl)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-[(4-aminopiperidin-1-yl)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-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide is NC1CCN(Cc2ccc(-n3cc4cc(-c5ccc(S(=O)(=O)NC6CCNCC6)cc5F)[nH]c4nc3=O)cc2)CC1.

What is the InChIKey of 4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is SKAOUOUVECJFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c30-26-16-24(41(39,40)35-22-7-11-32-12-8-22)5-6-25(26)27-15-20-18-37(29(38)34-28(20)33-27)23-3-1-19(2-4-23)17-36-13-9-21(31)10-14-36/h1-6,15-16,18,21-22,32,35H,7-14,17,31H2,(H,33,34,38).

What are the key properties of 4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?

4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 579.70 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).