6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

C26H20FN7O — CID 169284316

About 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 169284316) has the molecular formula C26H20FN7O and a molecular weight of 465.49 g/mol. Its IUPAC name is 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 169284316
• Molecular Formula: C26H20FN7O
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.17
• IUPAC Name: 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
• SMILES: C#Cc1cnc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)c(C)n1
• InChI: InChI=1S/C26H20FN7O/c1-6-18-12-29-23(16(4)33-18)24-22(21-15(3)30-13-31-25(21)34(24)5)17-7-8-20(19(27)11-17)35-26-28-10-9-14(2)32-26/h1,7-13H,2-5H3
• InChIKey: PHPDJUOIHDDJNL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 91.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (CID 169284316) is 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is C#Cc1cnc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)c(C)n1.

What is the InChIKey of 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The InChIKey is PHPDJUOIHDDJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O/c1-6-18-12-29-23(16(4)33-18)24-22(21-15(3)30-13-31-25(21)34(24)5)17-7-8-20(19(27)11-17)35-26-28-10-9-14(2)32-26/h1,7-13H,2-5H3.

What are the key properties of 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 465.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 169284316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).