1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one

C21H21F2N5OS — CID 66877967

About 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one

1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 66877967) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 66877967
• Molecular Formula: C21H21F2N5OS
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.14
• IUPAC Name: 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
• InChI: InChI=1S/C21H21F2N5OS/c1-27(2)8-3-4-18(29)28-9-7-14-17(11-28)30-21-19(14)20(24-12-25-21)26-16-6-5-13(22)10-15(16)23/h3-6,10,12H,7-9,11H2,1-2H3,(H,24,25,26)
• InChIKey: HESTTXMZBKRKAY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one (CID 66877967) is 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1.

What is the InChIKey of 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is HESTTXMZBKRKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-27(2)8-3-4-18(29)28-9-7-14-17(11-28)30-21-19(14)20(24-12-25-21)26-16-6-5-13(22)10-15(16)23/h3-6,10,12H,7-9,11H2,1-2H3,(H,24,25,26).

What are the key properties of 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 429.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 66877967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).