5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N7O4S — CID 174227009

About 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 174227009) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 174227009
• Molecular Formula: C26H28F3N7O4S
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.19
• IUPAC Name: 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)c(C#N)cc2c1=S.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O2S.C2HF3O2/c1-4-31-23(34)18-11-16(13-25)17(12-20(18)28-24(31)33)14-29-7-9-30(10-8-29)21-6-5-19(22(32)26-3)27-15(21)2;3-2(4,5)1(6)7/h5-6,11-12H,4,7-10,14H2,1-3H3,(H,26,32)(H,28,33);(H,6,7)
• InChIKey: CQQZFXUDMUABAG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 147.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 174227009) is 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)c(C#N)cc2c1=S.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CQQZFXUDMUABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S.C2HF3O2/c1-4-31-23(34)18-11-16(13-25)17(12-20(18)28-24(31)33)14-29-7-9-30(10-8-29)21-6-5-19(22(32)26-3)27-15(21)2;3-2(4,5)1(6)7/h5-6,11-12H,4,7-10,14H2,1-3H3,(H,26,32)(H,28,33);(H,6,7).

What are the key properties of 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 591.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174227009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).