5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C27H22FN7O — CID 155308881

About 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155308881) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155308881
• Molecular Formula: C27H22FN7O
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.19
• IUPAC Name: 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nc(C)cc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1
• InChI: InChI=1S/C27H22FN7O/c1-6-18-9-14(2)19(12-30-18)24-22(23-25(29)31-13-32-26(23)35(24)5)17-7-8-21(20(28)11-17)36-27-33-15(3)10-16(4)34-27/h1,7-13H,2-5H3,(H2,29,31,32)
• InChIKey: OKSKYYZSQMICPA-UHFFFAOYSA-N
• XLogP: 4.91
• 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	479.52
LogP ≤ 5	4.91
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 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155308881) is 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nc(C)cc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1.

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

The InChIKey is OKSKYYZSQMICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-6-18-9-14(2)19(12-30-18)24-22(23-25(29)31-13-32-26(23)35(24)5)17-7-8-21(20(28)11-17)36-27-33-15(3)10-16(4)34-27/h1,7-13H,2-5H3,(H2,29,31,32).

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

5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 479.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-dimethylpyrimidin-2-yl)oxy-3-fluorophenyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155308881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).