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

C24H23BrF2N6O2S — CID 138707667

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

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide (PubChem CID 138707667) has the molecular formula C24H23BrF2N6O2S and a molecular weight of 577.46 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide
• PubChem CID: 138707667
• Molecular Formula: C24H23BrF2N6O2S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 576.08
• IUPAC Name: N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide
• SMILES: CN1CCC(n2cc(-c3cccc(NS(=O)(=O)c4ccc(Br)cc4F)c3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C24H23BrF2N6O2S/c1-32-9-7-15(8-10-32)33-12-17(21-23(28)29-13-30-24(21)33)16-3-2-4-19(22(16)27)31-36(34,35)20-6-5-14(25)11-18(20)26/h2-6,11-13,15,31H,7-10H2,1H3,(H2,28,29,30)
• InChIKey: BMCBDIFAXRULLD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-bromo-2-fluorobenzenesulfonamide?

The IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide (CID 138707667) is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide.

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

The canonical SMILES for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide is CN1CCC(n2cc(-c3cccc(NS(=O)(=O)c4ccc(Br)cc4F)c3F)c3c(N)ncnc32)CC1.

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

The InChIKey is BMCBDIFAXRULLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N6O2S/c1-32-9-7-15(8-10-32)33-12-17(21-23(28)29-13-30-24(21)33)16-3-2-4-19(22(16)27)31-36(34,35)20-6-5-14(25)11-18(20)26/h2-6,11-13,15,31H,7-10H2,1H3,(H2,28,29,30).

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

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfonamide has a molecular weight of 577.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 138707667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).