5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

C29H25FN6O3 — CID 155309875

About 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 155309875) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 155309875
• Molecular Formula: C29H25FN6O3
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.20
• IUPAC Name: 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
• SMILES: COCC#Cc1cc(OC)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)cn1
• InChI: InChI=1S/C29H25FN6O3/c1-17-10-11-31-29(35-17)39-23-9-8-19(13-22(23)30)26-25-18(2)33-16-34-28(25)36(3)27(26)21-15-32-20(7-6-12-37-4)14-24(21)38-5/h8-11,13-16H,12H2,1-5H3
• InChIKey: IHUXLAXFXWZXSY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 97.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
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-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (CID 155309875) is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is COCC#Cc1cc(OC)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)cn1.

What is the InChIKey of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

The InChIKey is IHUXLAXFXWZXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c1-17-10-11-31-29(35-17)39-23-9-8-19(13-22(23)30)26-25-18(2)33-16-34-28(25)36(3)27(26)21-15-32-20(7-6-12-37-4)14-24(21)38-5/h8-11,13-16H,12H2,1-5H3.

What are the key properties of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 524.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-methoxy-6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155309875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).