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

C27H28ClFN6O2S — CID 50942151

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

1-[4-[5-amino-2-[4-(4-fluorophenyl)butyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 50942151) has the molecular formula C27H28ClFN6O2S and a molecular weight of 555.08 g/mol. Its IUPAC name is 1-[4-[5-amino-2-[4-(4-fluorophenyl)butyl]-[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-[4-(4-fluorophenyl)butyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
• PubChem CID: 50942151
• Molecular Formula: C27H28ClFN6O2S
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-[4-[5-amino-2-[4-(4-fluorophenyl)butyl]-[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(CCCCc3ccc(F)cc3)sc2n1
• InChI: InChI=1S/C27H28ClFN6O2S/c28-19-7-11-21(12-8-19)37-17-23(36)34-13-15-35(16-14-34)25-24-26(33-27(30)32-25)38-22(31-24)4-2-1-3-18-5-9-20(29)10-6-18/h5-12H,1-4,13-17H2,(H2,30,32,33)
• InChIKey: NOCYVOZNFYXYHJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-[4-(4-fluorophenyl)butyl]-[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-[4-(4-fluorophenyl)butyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 50942151) is 1-[4-[5-amino-2-[4-(4-fluorophenyl)butyl]-[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-[4-(4-fluorophenyl)butyl]-[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-[4-(4-fluorophenyl)butyl]-[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(CCCCc3ccc(F)cc3)sc2n1.

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

The InChIKey is NOCYVOZNFYXYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2S/c28-19-7-11-21(12-8-19)37-17-23(36)34-13-15-35(16-14-34)25-24-26(33-27(30)32-25)38-22(31-24)4-2-1-3-18-5-9-20(29)10-6-18/h5-12H,1-4,13-17H2,(H2,30,32,33).

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

1-[4-[5-amino-2-[4-(4-fluorophenyl)butyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 555.08 g/mol, XLogP of 4.75, 9 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-[4-(4-fluorophenyl)butyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 50942151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).