4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

C21H18F3N5O5S — CID 135258998

About 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 135258998) has the molecular formula C21H18F3N5O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 135258998
• Molecular Formula: C21H18F3N5O5S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.10
• IUPAC Name: 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: Cc1cc(Nc2ncnc3sc(C(=O)O)cc23)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)F)CC1
• InChI: InChI=1S/C21H18F3N5O5S/c1-9-6-11(27-14-10-7-12(18(32)33)35-16(10)26-8-25-14)17(31)29-13(9)15(30)28-20(29)4-2-19(34,3-5-20)21(22,23)24/h6-8,34H,2-5H2,1H3,(H,28,30)(H,32,33)(H,25,26,27)
• InChIKey: OASFVIYUBGSPIO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 146.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 135258998) is 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cc(Nc2ncnc3sc(C(=O)O)cc23)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)F)CC1.

What is the InChIKey of 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is OASFVIYUBGSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5S/c1-9-6-11(27-14-10-7-12(18(32)33)35-16(10)26-8-25-14)17(31)29-13(9)15(30)28-20(29)4-2-19(34,3-5-20)21(22,23)24/h6-8,34H,2-5H2,1H3,(H,28,30)(H,32,33)(H,25,26,27).

What are the key properties of 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?

4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 509.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 135258998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).