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

C25H20N8O — CID 155287492

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

6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155287492) has the molecular formula C25H20N8O and a molecular weight of 448.49 g/mol. Its IUPAC name is 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155287492
• Molecular Formula: C25H20N8O
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.18
• IUPAC Name: 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1cnc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)c(C)n1
• InChI: InChI=1S/C25H20N8O/c1-5-17-12-28-21(15(3)32-17)22-19(20-23(26)29-13-30-24(20)33(22)4)16-6-8-18(9-7-16)34-25-27-11-10-14(2)31-25/h1,6-13H,2-4H3,(H2,26,29,30)
• InChIKey: ROPBFXUARZGQQJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 117.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
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 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155287492) is 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cnc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)c(C)n1.

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

The InChIKey is ROPBFXUARZGQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O/c1-5-17-12-28-21(15(3)32-17)22-19(20-23(26)29-13-30-24(20)33(22)4)16-6-8-18(9-7-16)34-25-27-11-10-14(2)31-25/h1,6-13H,2-4H3,(H2,26,29,30).

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

6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 448.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-ethynyl-3-methylpyrazin-2-yl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155287492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).