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

C27H22FN7O — CID 155287390

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

6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155287390) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155287390
• Molecular Formula: C27H22FN7O
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.19
• IUPAC Name: 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(C)n1
• InChI: InChI=1S/C27H22FN7O/c1-6-18-11-14(2)21(16(4)34-18)24-22(23-25(29)31-13-32-26(23)35(24)5)17-7-8-20(19(28)12-17)36-27-30-10-9-15(3)33-27/h1,7-13H,2-5H3,(H2,29,31,32)
• InChIKey: OXUZGZBAWUMXBB-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 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155287390) is 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(C)n1.

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

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

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

6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-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 6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155287390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).