[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol

C26H20FN7O2 — CID 155309466

About [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol

[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol (PubChem CID 155309466) has the molecular formula C26H20FN7O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol
• PubChem CID: 155309466
• Molecular Formula: C26H20FN7O2
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.17
• IUPAC Name: [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol
• SMILES: C#Cc1cc(CO)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1
• InChI: InChI=1S/C26H20FN7O2/c1-4-17-9-16(12-35)18(11-30-17)23-21(22-24(28)31-13-32-25(22)34(23)3)15-5-6-20(19(27)10-15)36-26-29-8-7-14(2)33-26/h1,5-11,13,35H,12H2,2-3H3,(H2,28,31,32)
• InChIKey: NSTBKAFLQMHOID-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 124.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol?

The IUPAC name of [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol (CID 155309466) is [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol.

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

The canonical SMILES for [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol is C#Cc1cc(CO)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1.

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

The InChIKey is NSTBKAFLQMHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O2/c1-4-17-9-16(12-35)18(11-30-17)23-21(22-24(28)31-13-32-25(22)34(23)3)15-5-6-20(19(27)10-15)36-26-29-8-7-14(2)33-26/h1,5-11,13,35H,12H2,2-3H3,(H2,28,31,32).

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

[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol has a molecular weight of 481.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-4-pyridinyl]methanol is sourced from PubChem (CID 155309466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).