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

C26H22FN9O — CID 171617754

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

N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (PubChem CID 171617754) has the molecular formula C26H22FN9O and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 171617754
• Molecular Formula: C26H22FN9O
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(N(C)c3nccc(C)n3)c(F)c2)cc1
• InChI: InChI=1S/C26H22FN9O/c1-4-21(37)33-18-8-5-16(6-9-18)23-22(24-25(28)30-14-31-36(24)34-23)17-7-10-20(19(27)13-17)35(3)26-29-12-11-15(2)32-26/h4-14H,1H2,2-3H3,(H,33,37)(H2,28,30,31)
• InChIKey: DAGCBAGSKMQUAX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 127.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	4.17
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-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (CID 171617754) is N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(N(C)c3nccc(C)n3)c(F)c2)cc1.

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

The InChIKey is DAGCBAGSKMQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O/c1-4-21(37)33-18-8-5-16(6-9-18)23-22(24-25(28)30-14-31-36(24)34-23)17-7-10-20(19(27)13-17)35(3)26-29-12-11-15(2)32-26/h4-14H,1H2,2-3H3,(H,33,37)(H2,28,30,31).

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

N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide has a molecular weight of 495.52 g/mol, XLogP of 4.17, 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-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).