2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol

C26H20FN7O3 — CID 155287435

About 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol

2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol (PubChem CID 155287435) has the molecular formula C26H20FN7O3 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol.

Molecular Properties

• Compound Name: 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol
• PubChem CID: 155287435
• Molecular Formula: C26H20FN7O3
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol
• SMILES: C#Cc1cc(OCCO)c(-c2[nH]c3ncnc(N)c3c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cn1
• InChI: InChI=1S/C26H20FN7O3/c1-3-16-11-20(36-9-8-35)17(12-30-16)23-21(22-24(28)31-13-32-25(22)34-23)15-4-5-19(18(27)10-15)37-26-29-7-6-14(2)33-26/h1,4-7,10-13,35H,8-9H2,2H3,(H3,28,31,32,34)
• InChIKey: CCWONAQRZKMIMO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol?

The IUPAC name of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol (CID 155287435) is 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol.

What is the SMILES notation for 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol?

The canonical SMILES for 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol is C#Cc1cc(OCCO)c(-c2[nH]c3ncnc(N)c3c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cn1.

What is the InChIKey of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol?

The InChIKey is CCWONAQRZKMIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O3/c1-3-16-11-20(36-9-8-35)17(12-30-16)23-21(22-24(28)31-13-32-25(22)34-23)15-4-5-19(18(27)10-15)37-26-29-7-6-14(2)33-26/h1,4-7,10-13,35H,8-9H2,2H3,(H3,28,31,32,34).

What are the key properties of 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol?

2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol has a molecular weight of 497.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]oxy]ethanol is sourced from PubChem (CID 155287435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).