6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C28H19FN8O — CID 155309167

About 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309167) has the molecular formula C28H19FN8O and a molecular weight of 502.51 g/mol. Its IUPAC name is 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309167
• Molecular Formula: C28H19FN8O
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.17
• IUPAC Name: 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1ccc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cnc2n1
• InChI: InChI=1S/C28H19FN8O/c1-4-19-7-5-17-11-18(13-32-26(17)36-19)24-22(23-25(30)33-14-34-27(23)37(24)3)16-6-8-21(20(29)12-16)38-28-31-10-9-15(2)35-28/h1,5-14H,2-3H3,(H2,30,33,34)
• InChIKey: GOFAEUQLDRKJAK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 117.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.84
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-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155309167) is 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ccc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cnc2n1.

What is the InChIKey of 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GOFAEUQLDRKJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN8O/c1-4-19-7-5-17-11-18(13-32-26(17)36-19)24-22(23-25(30)33-14-34-27(23)37(24)3)16-6-8-21(20(29)12-16)38-28-31-10-9-15(2)35-28/h1,5-14H,2-3H3,(H2,30,33,34).

What are the key properties of 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 502.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-ethynyl-1,8-naphthyridin-3-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).