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

C25H18FN7O — CID 155309521

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

6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309521) has the molecular formula C25H18FN7O and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309521
• Molecular Formula: C25H18FN7O
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.16
• IUPAC Name: 6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F
• InChI: InChI=1S/C25H18FN7O/c1-4-19-18(26)11-16(12-29-19)22-20(21-23(27)30-13-31-24(21)33(22)3)15-5-7-17(8-6-15)34-25-28-10-9-14(2)32-25/h1,5-13H,2-3H3,(H2,27,30,31)
• InChIKey: IWKFGMATCYDGIV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 104.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	4.29
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-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309521) is 6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F.

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

The InChIKey is IWKFGMATCYDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7O/c1-4-19-18(26)11-16(12-29-19)22-20(21-23(27)30-13-31-24(21)33(22)3)15-5-7-17(8-6-15)34-25-28-10-9-14(2)32-25/h1,5-13H,2-3H3,(H2,27,30,31).

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

6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 451.47 g/mol, XLogP of 4.29, 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-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).