N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C22H24FN7O4S — CID 147566951

About N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 147566951) has the molecular formula C22H24FN7O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 147566951
• Molecular Formula: C22H24FN7O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: COc1ccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)cc1OC
• InChI: InChI=1S/C22H24FN7O4S/c1-30(35(4,31)32)21-13(6-5-9-24-21)11-25-19-18-15(23)12-26-20(18)29-22(28-19)27-14-7-8-16(33-2)17(10-14)34-3/h5-10,12H,11H2,1-4H3,(H3,25,26,27,28,29)
• InChIKey: FTTHBSPUTUTJDR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 147566951) is N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is COc1ccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)cc1OC.

What is the InChIKey of N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The InChIKey is FTTHBSPUTUTJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O4S/c1-30(35(4,31)32)21-13(6-5-9-24-21)11-25-19-18-15(23)12-26-20(18)29-22(28-19)27-14-7-8-16(33-2)17(10-14)34-3/h5-10,12H,11H2,1-4H3,(H3,25,26,27,28,29).

What are the key properties of N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 501.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(3,4-dimethoxyanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 147566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).