N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide

C25H18F2N8O2 — CID 171853186

About N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 171853186) has the molecular formula C25H18F2N8O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171853186
• Molecular Formula: C25H18F2N8O2
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3ccnc(C)n3)c(F)c2)cc1
• InChI: InChI=1S/C25H18F2N8O2/c1-13(26)25(36)33-17-6-3-15(4-7-17)22-21(23-24(28)30-12-31-35(23)34-22)16-5-8-19(18(27)11-16)37-20-9-10-29-14(2)32-20/h3-12H,1H2,2H3,(H,33,36)(H2,28,30,31)
• InChIKey: DSZDVYIJQNFPMR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (CID 171853186) is N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3ccnc(C)n3)c(F)c2)cc1.

What is the InChIKey of N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The InChIKey is DSZDVYIJQNFPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O2/c1-13(26)25(36)33-17-6-3-15(4-7-17)22-21(23-24(28)30-12-31-35(23)34-22)16-5-8-19(18(27)11-16)37-20-9-10-29-14(2)32-20/h3-12H,1H2,2H3,(H,33,36)(H2,28,30,31).

What are the key properties of N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 500.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-4-(2-methylpyrimidin-4-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171853186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).