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

C25H19F2N9O — CID 171617448

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

N-[4-[4-amino-5-[3-fluoro-4-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 171617448) has the molecular formula C25H19F2N9O and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[(4-methylpyrimidin-2-yl)amino]phenyl]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-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171617448
• Molecular Formula: C25H19F2N9O
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-[(4-methylpyrimidin-2-yl)amino]phenyl]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(Nc3nccc(C)n3)c(F)c2)cc1
• InChI: InChI=1S/C25H19F2N9O/c1-13-9-10-29-25(32-13)34-19-8-5-16(11-18(19)27)20-21(35-36-22(20)23(28)30-12-31-36)15-3-6-17(7-4-15)33-24(37)14(2)26/h3-12H,2H2,1H3,(H,33,37)(H2,28,30,31)(H,29,32,34)
• InChIKey: NEHSUXZEYKTLNR-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 136.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
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-[(4-methylpyrimidin-2-yl)amino]phenyl]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-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (CID 171617448) is N-[4-[4-amino-5-[3-fluoro-4-[(4-methylpyrimidin-2-yl)amino]phenyl]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-[(4-methylpyrimidin-2-yl)amino]phenyl]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-[(4-methylpyrimidin-2-yl)amino]phenyl]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(Nc3nccc(C)n3)c(F)c2)cc1.

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

The InChIKey is NEHSUXZEYKTLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N9O/c1-13-9-10-29-25(32-13)34-19-8-5-16(11-18(19)27)20-21(35-36-22(20)23(28)30-12-31-36)15-3-6-17(7-4-15)33-24(37)14(2)26/h3-12H,2H2,1H3,(H,33,37)(H2,28,30,31)(H,29,32,34).

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

N-[4-[4-amino-5-[3-fluoro-4-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 499.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 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-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171617448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).