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

C26H19F2N7O — CID 155309153

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

6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309153) has the molecular formula C26H19F2N7O and a molecular weight of 483.48 g/mol. Its IUPAC name is 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309153
• Molecular Formula: C26H19F2N7O
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.16
• IUPAC Name: 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c3c(N)ncnc3n2C)c(C)c1F
• InChI: InChI=1S/C26H19F2N7O/c1-5-19-22(28)14(3)17(11-31-19)23-20(21-24(29)32-12-33-25(21)35(23)4)16-7-6-15(10-18(16)27)36-26-30-9-8-13(2)34-26/h1,6-12H,2-4H3,(H2,29,32,33)
• InChIKey: YHDPBQVGLLSEKM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 104.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
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-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155309153) is 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c3c(N)ncnc3n2C)c(C)c1F.

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

The InChIKey is YHDPBQVGLLSEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N7O/c1-5-19-22(28)14(3)17(11-31-19)23-20(21-24(29)32-12-33-25(21)35(23)4)16-7-6-15(10-18(16)27)36-26-30-9-8-13(2)34-26/h1,6-12H,2-4H3,(H2,29,32,33).

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

6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 483.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-5-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).