N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide

C26H19F3N8O2S — CID 171459523

About N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide

N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 171459523) has the molecular formula C26H19F3N8O2S and a molecular weight of 564.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
• PubChem CID: 171459523
• Molecular Formula: C26H19F3N8O2S
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.13
• IUPAC Name: N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
• SMILES: [C-]#[N+]CCc1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(F)c5C)c4F)c3n2)cn1
• InChI: InChI=1S/C26H19F3N8O2S/c1-15-17(27)4-3-5-21(15)40(38,39)36-19-7-6-18(28)24(23(19)29)35-26-25-20(31-13-32-26)8-9-22(34-25)37-12-16(33-14-37)10-11-30-2/h3-9,12-14,36H,10-11H2,1H3,(H,31,32,35)
• InChIKey: ZDGKODHYSRFMJV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide (CID 171459523) is N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide is [C-]#[N+]CCc1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(F)c5C)c4F)c3n2)cn1.

What is the InChIKey of N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

The InChIKey is ZDGKODHYSRFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N8O2S/c1-15-17(27)4-3-5-21(15)40(38,39)36-19-7-6-18(28)24(23(19)29)35-26-25-20(31-13-32-26)8-9-22(34-25)37-12-16(33-14-37)10-11-30-2/h3-9,12-14,36H,10-11H2,1H3,(H,31,32,35).

What are the key properties of N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 564.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 171459523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).