3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H18F2N8O2 — CID 78324388

About 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78324388) has the molecular formula C25H18F2N8O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 78324388
• Molecular Formula: C25H18F2N8O2
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.15
• IUPAC Name: 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(-c3cc(O)cc(F)c3)c12
• InChI: InChI=1S/C25H18F2N8O2/c1-12-2-3-34-23(12)22(14-5-16(27)9-18(37)7-14)31-19(32-34)10-35-25-20(24(28)29-11-30-25)21(33-35)13-4-15(26)8-17(36)6-13/h2-9,11,36-37H,10H2,1H3,(H2,28,29,30)
• InChIKey: RVVBWODUCRPMGR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 140.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78324388) is 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(-c3cc(O)cc(F)c3)c12.

What is the InChIKey of 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is RVVBWODUCRPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O2/c1-12-2-3-34-23(12)22(14-5-16(27)9-18(37)7-14)31-19(32-34)10-35-25-20(24(28)29-11-30-25)21(33-35)13-4-15(26)8-17(36)6-13/h2-9,11,36-37H,10H2,1H3,(H2,28,29,30).

What are the key properties of 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 500.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 78324388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).