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

C28H23FN6O — CID 164795158

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

6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 164795158) has the molecular formula C28H23FN6O and a molecular weight of 481.55 g/mol. Its IUPAC name is 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine
• PubChem CID: 164795158
• Molecular Formula: C28H23FN6O
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.21
• IUPAC Name: 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine
• SMILES: [2H]C([2H])([2H])c1ncnc2c1c(-c1ccc(Oc3nccc(C)n3)c(F)c1)c(-c1c(C)cc(C#C)nc1C)n2C
• InChI: InChI=1S/C28H23FN6O/c1-7-20-12-15(2)23(18(5)34-20)26-25(24-17(4)31-14-32-27(24)35(26)6)19-8-9-22(21(29)13-19)36-28-30-11-10-16(3)33-28/h1,8-14H,2-6H3/i4D3
• InChIKey: MBHDWXWFZBSNFE-GKOSEXJESA-N
• XLogP: 5.63
• TPSA: 78.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine (CID 164795158) is 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine is [2H]C([2H])([2H])c1ncnc2c1c(-c1ccc(Oc3nccc(C)n3)c(F)c1)c(-c1c(C)cc(C#C)nc1C)n2C.

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

The InChIKey is MBHDWXWFZBSNFE-GKOSEXJESA-N. The full InChI is InChI=1S/C28H23FN6O/c1-7-20-12-15(2)23(18(5)34-20)26-25(24-17(4)31-14-32-27(24)35(26)6)19-8-9-22(21(29)13-19)36-28-30-11-10-16(3)33-28/h1,8-14H,2-6H3/i4D3.

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

6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 481.55 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 164795158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).