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

C24H16F2N8O2 — CID 78323141

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

3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol (PubChem CID 78323141) has the molecular formula C24H16F2N8O2 and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol
• PubChem CID: 78323141
• Molecular Formula: C24H16F2N8O2
• Molecular Weight: 486.44 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc(-c2cc(O)cc(F)c2)c2cccn2n1
• InChI: InChI=1S/C24H16F2N8O2/c25-14-4-12(6-16(35)8-14)21-18-2-1-3-33(18)31-19(30-21)10-34-24-20(23(27)28-11-29-24)22(32-34)13-5-15(26)9-17(36)7-13/h1-9,11,35-36H,10H2,(H2,27,28,29)
• InChIKey: SDZDVXPKZHQGGN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 140.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol (CID 78323141) is 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol.

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

The canonical SMILES for 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc(-c2cc(O)cc(F)c2)c2cccn2n1.

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

The InChIKey is SDZDVXPKZHQGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N8O2/c25-14-4-12(6-16(35)8-14)21-18-2-1-3-33(18)31-19(30-21)10-34-24-20(23(27)28-11-29-24)22(32-34)13-5-15(26)9-17(36)7-13/h1-9,11,35-36H,10H2,(H2,27,28,29).

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

3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol has a molecular weight of 486.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-fluorophenol is sourced from PubChem (CID 78323141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).