N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide

C26H28F2N6O3S — CID 138707679

About N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide (PubChem CID 138707679) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide
• PubChem CID: 138707679
• Molecular Formula: C26H28F2N6O3S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide
• SMILES: COc1cc(F)c(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)cc1C
• InChI: InChI=1S/C26H28F2N6O3S/c1-15-11-22(19(27)12-21(15)37-3)38(35,36)32-20-6-4-5-17(24(20)28)18-13-34(16-7-9-33(2)10-8-16)26-23(18)25(29)30-14-31-26/h4-6,11-14,16,32H,7-10H2,1-3H3,(H2,29,30,31)
• InChIKey: JNPAHHUHFRRLAS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide?

The IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide (CID 138707679) is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide is COc1cc(F)c(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)cc1C.

What is the InChIKey of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide?

The InChIKey is JNPAHHUHFRRLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-15-11-22(19(27)12-21(15)37-3)38(35,36)32-20-6-4-5-17(24(20)28)18-13-34(16-7-9-33(2)10-8-16)26-23(18)25(29)30-14-31-26/h4-6,11-14,16,32H,7-10H2,1-3H3,(H2,29,30,31).

What are the key properties of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide?

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide has a molecular weight of 542.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluoro-4-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 138707679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).