4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C22H23FN4O4S — CID 76781868

About 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 76781868) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 76781868
• Molecular Formula: C22H23FN4O4S
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.14
• IUPAC Name: 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CC(=O)N(C)C1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1
• InChI: InChI=1S/C22H23FN4O4S/c1-11-18-20(24-10-25-21(18)32-19(11)22(29)30)26-16-7-4-13(23)8-17(16)31-15-6-5-14(9-15)27(3)12(2)28/h4,7-8,10,14-15H,5-6,9H2,1-3H3,(H,29,30)(H,24,25,26)
• InChIKey: XOPOFXAVSQSKJX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 76781868) is 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is CC(=O)N(C)C1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1.

What is the InChIKey of 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is XOPOFXAVSQSKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-11-18-20(24-10-25-21(18)32-19(11)22(29)30)26-16-7-4-13(23)8-17(16)31-15-6-5-14(9-15)27(3)12(2)28/h4,7-8,10,14-15H,5-6,9H2,1-3H3,(H,29,30)(H,24,25,26).

What are the key properties of 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?

4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 76781868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).