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

C27H20FN9O — CID 155308874

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

6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155308874) has the molecular formula C27H20FN9O and a molecular weight of 505.52 g/mol. Its IUPAC name is 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155308874
• Molecular Formula: C27H20FN9O
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.18
• IUPAC Name: 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1ncc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)n(C)c2n1
• InChI: InChI=1S/C27H20FN9O/c1-5-20-31-12-16-11-18(36(3)25(16)35-20)23-21(22-24(29)32-13-33-26(22)37(23)4)15-6-7-19(17(28)10-15)38-27-30-9-8-14(2)34-27/h1,6-13H,2-4H3,(H2,29,32,33)
• InChIKey: OMPQXUHBTYAEPG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155308874) is 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-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-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ncc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)n(C)c2n1.

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

The InChIKey is OMPQXUHBTYAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN9O/c1-5-20-31-12-16-11-18(36(3)25(16)35-20)23-21(22-24(29)32-13-33-26(22)37(23)4)15-6-7-19(17(28)10-15)38-27-30-9-8-14(2)34-27/h1,6-13H,2-4H3,(H2,29,32,33).

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

6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 505.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethynyl-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155308874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).