1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione

C27H16FN3O2S — CID 28695419

About 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione

1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione (PubChem CID 28695419) has the molecular formula C27H16FN3O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
• PubChem CID: 28695419
• Molecular Formula: C27H16FN3O2S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.09
• IUPAC Name: 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
• SMILES: Cc1sc2ncnc(Nc3cccc4c3C(=O)c3ccccc3C4=O)c2c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H16FN3O2S/c1-14-21(15-9-11-16(28)12-10-15)23-26(29-13-30-27(23)34-14)31-20-8-4-7-19-22(20)25(33)18-6-3-2-5-17(18)24(19)32/h2-13H,1H3,(H,29,30,31)
• InChIKey: PGPAQQAQINLNFY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The IUPAC name of 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione (CID 28695419) is 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione.

What is the SMILES notation for 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The canonical SMILES for 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione is Cc1sc2ncnc(Nc3cccc4c3C(=O)c3ccccc3C4=O)c2c1-c1ccc(F)cc1.

What is the InChIKey of 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The InChIKey is PGPAQQAQINLNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16FN3O2S/c1-14-21(15-9-11-16(28)12-10-15)23-26(29-13-30-27(23)34-14)31-20-8-4-7-19-22(20)25(33)18-6-3-2-5-17(18)24(19)32/h2-13H,1H3,(H,29,30,31).

What are the key properties of 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione has a molecular weight of 465.51 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 28695419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).