1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C26H26ClFN6O2S — CID 50942150

About 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 50942150) has the molecular formula C26H26ClFN6O2S and a molecular weight of 541.05 g/mol. Its IUPAC name is 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
• PubChem CID: 50942150
• Molecular Formula: C26H26ClFN6O2S
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.15
• IUPAC Name: 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
• SMILES: Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(CCCc3ccc(F)cc3)sc2n1
• InChI: InChI=1S/C26H26ClFN6O2S/c27-18-6-10-20(11-7-18)36-16-22(35)33-12-14-34(15-13-33)24-23-25(32-26(29)31-24)37-21(30-23)3-1-2-17-4-8-19(28)9-5-17/h4-11H,1-3,12-16H2,(H2,29,31,32)
• InChIKey: ZMWVFMSNLOCTRT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

The IUPAC name of 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 50942150) is 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

What is the SMILES notation for 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

The canonical SMILES for 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(CCCc3ccc(F)cc3)sc2n1.

What is the InChIKey of 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

The InChIKey is ZMWVFMSNLOCTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2S/c27-18-6-10-20(11-7-18)36-16-22(35)33-12-14-34(15-13-33)24-23-25(32-26(29)31-24)37-21(30-23)3-1-2-17-4-8-19(28)9-5-17/h4-11H,1-3,12-16H2,(H2,29,31,32).

What are the key properties of 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 541.05 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-amino-2-[3-(4-fluorophenyl)propyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 50942150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).