6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H18F2N6O — CID 155309122

About 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309122) has the molecular formula C26H18F2N6O and a molecular weight of 468.47 g/mol. Its IUPAC name is 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309122
• Molecular Formula: C26H18F2N6O
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.15
• IUPAC Name: 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1c(F)cc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F
• InChI: InChI=1S/C26H18F2N6O/c1-4-18-19(27)11-16(12-20(18)28)23-21(22-24(29)31-13-32-25(22)34(23)3)15-5-7-17(8-6-15)35-26-30-10-9-14(2)33-26/h1,5-13H,2-3H3,(H2,29,31,32)
• InChIKey: RTERPPVVNBRHMO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 91.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309122) is 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1c(F)cc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F.

What is the InChIKey of 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is RTERPPVVNBRHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N6O/c1-4-18-19(27)11-16(12-20(18)28)23-21(22-24(29)31-13-32-25(22)34(23)3)15-5-7-17(8-6-15)35-26-30-10-9-14(2)33-26/h1,5-13H,2-3H3,(H2,29,31,32).

What are the key properties of 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 468.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethynyl-3,5-difluorophenyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).