1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide

C27H31N7O3S — CID 164539293

About 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide

1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide (PubChem CID 164539293) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
• PubChem CID: 164539293
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
• SMILES: N[C@@H]1CCN(c2cccc(CS(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C27H31N7O3S/c28-21-8-9-34(16-21)23-3-1-2-19(14-23)17-38(35,36)32-22-6-4-20(5-7-22)25-15-24-26(31-25)29-18-30-27(24)33-10-12-37-13-11-33/h1-7,14-15,18,21,32H,8-13,16-17,28H2,(H,29,30,31)/t21-/m1/s1
• InChIKey: JVRWHXAEEGQNFX-OAQYLSRUSA-N
• XLogP: 2.94
• TPSA: 129.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide (CID 164539293) is 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide.

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

The canonical SMILES for 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide is N[C@@H]1CCN(c2cccc(CS(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

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

The InChIKey is JVRWHXAEEGQNFX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N7O3S/c28-21-8-9-34(16-21)23-3-1-2-19(14-23)17-38(35,36)32-22-6-4-20(5-7-22)25-15-24-26(31-25)29-18-30-27(24)33-10-12-37-13-11-33/h1-7,14-15,18,21,32H,8-13,16-17,28H2,(H,29,30,31)/t21-/m1/s1.

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

1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide has a molecular weight of 533.66 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 164539293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).