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

C28H33N7O3S — CID 70645969

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

4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 70645969) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 70645969
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• SMILES: N[C@@H]1CCN(Cc2ccc(-n3cc4cc(-c5ccc(S(=O)(=O)NC6CCNCC6)cc5)[nH]c4nc3=O)cc2)C1
• InChI: InChI=1S/C28H33N7O3S/c29-22-11-14-34(18-22)16-19-1-5-24(6-2-19)35-17-21-15-26(31-27(21)32-28(35)36)20-3-7-25(8-4-20)39(37,38)33-23-9-12-30-13-10-23/h1-8,15,17,22-23,30,33H,9-14,16,18,29H2,(H,31,32,36)/t22-/m1/s1
• InChIKey: QWNBLHXCVJWQPJ-JOCHJYFZSA-N
• XLogP: 1.94
• TPSA: 138.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 70645969) is 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is N[C@@H]1CCN(Cc2ccc(-n3cc4cc(-c5ccc(S(=O)(=O)NC6CCNCC6)cc5)[nH]c4nc3=O)cc2)C1.

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

The InChIKey is QWNBLHXCVJWQPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N7O3S/c29-22-11-14-34(18-22)16-19-1-5-24(6-2-19)35-17-21-15-26(31-27(21)32-28(35)36)20-3-7-25(8-4-20)39(37,38)33-23-9-12-30-13-10-23/h1-8,15,17,22-23,30,33H,9-14,16,18,29H2,(H,31,32,36)/t22-/m1/s1.

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

4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 547.69 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70645969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).