4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid

C26H25FN6O4S — CID 66802262

About 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid

4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid (PubChem CID 66802262) has the molecular formula C26H25FN6O4S and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid
• PubChem CID: 66802262
• Molecular Formula: C26H25FN6O4S
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.16
• IUPAC Name: 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid
• SMILES: Nc1nc(N2CCN(C(=O)COc3ccc(C(=O)O)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
• InChI: InChI=1S/C26H25FN6O4S/c27-18-6-1-16(2-7-18)3-10-20-29-22-23(30-26(28)31-24(22)38-20)33-13-11-32(12-14-33)21(34)15-37-19-8-4-17(5-9-19)25(35)36/h1-2,4-9H,3,10-15H2,(H,35,36)(H2,28,30,31)
• InChIKey: KQXFIZDKBVXYQJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid?

The IUPAC name of 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid (CID 66802262) is 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid?

The canonical SMILES for 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid is Nc1nc(N2CCN(C(=O)COc3ccc(C(=O)O)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1.

What is the InChIKey of 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid?

The InChIKey is KQXFIZDKBVXYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4S/c27-18-6-1-16(2-7-18)3-10-20-29-22-23(30-26(28)31-24(22)38-20)33-13-11-32(12-14-33)21(34)15-37-19-8-4-17(5-9-19)25(35)36/h1-2,4-9H,3,10-15H2,(H,35,36)(H2,28,30,31).

What are the key properties of 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid?

4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid has a molecular weight of 536.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 66802262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).