6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

C27H21FN6O2 — CID 164795161

About 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 164795161) has the molecular formula C27H21FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 164795161
• Molecular Formula: C27H21FN6O2
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.18
• IUPAC Name: 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
• SMILES: [2H]c1nc(C#C)c([2H])c(OC)c1-c1c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(C)ncnc2n1C
• InChI: InChI=1S/C27H21FN6O2/c1-6-18-12-22(35-5)19(13-30-18)25-24(23-16(3)31-14-32-26(23)34(25)4)17-7-8-21(20(28)11-17)36-27-29-10-9-15(2)33-27/h1,7-14H,2-5H3/i12D,13D
• InChIKey: KHUGXSGLHYZGPO-LNBFZYQFSA-N
• XLogP: 5.03
• TPSA: 87.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (CID 164795161) is 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is [2H]c1nc(C#C)c([2H])c(OC)c1-c1c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(C)ncnc2n1C.

What is the InChIKey of 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The InChIKey is KHUGXSGLHYZGPO-LNBFZYQFSA-N. The full InChI is InChI=1S/C27H21FN6O2/c1-6-18-12-22(35-5)19(13-30-18)25-24(23-16(3)31-14-32-26(23)34(25)4)17-7-8-21(20(28)11-17)36-27-29-10-9-15(2)33-27/h1,7-14H,2-5H3/i12D,13D.

What are the key properties of 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 482.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 164795161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).