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

C31H28ClFN6O2S — CID 46916573

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

1-[4-[5-amino-2-[1-(4-fluorophenyl)-2-phenylethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 46916573) has the molecular formula C31H28ClFN6O2S and a molecular weight of 603.12 g/mol. Its IUPAC name is 1-[4-[5-amino-2-[1-(4-fluorophenyl)-2-phenylethyl]-[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-[1-(4-fluorophenyl)-2-phenylethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
• PubChem CID: 46916573
• Molecular Formula: C31H28ClFN6O2S
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.17
• IUPAC Name: 1-[4-[5-amino-2-[1-(4-fluorophenyl)-2-phenylethyl]-[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(C(Cc3ccccc3)c3ccc(F)cc3)sc2n1
• InChI: InChI=1S/C31H28ClFN6O2S/c32-22-8-12-24(13-9-22)41-19-26(40)38-14-16-39(17-15-38)28-27-30(37-31(34)36-28)42-29(35-27)25(18-20-4-2-1-3-5-20)21-6-10-23(33)11-7-21/h1-13,25H,14-19H2,(H2,34,36,37)
• InChIKey: KPWUVBHJGDYOGE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-[1-(4-fluorophenyl)-2-phenylethyl]-[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-[1-(4-fluorophenyl)-2-phenylethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 46916573) is 1-[4-[5-amino-2-[1-(4-fluorophenyl)-2-phenylethyl]-[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-[1-(4-fluorophenyl)-2-phenylethyl]-[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-[1-(4-fluorophenyl)-2-phenylethyl]-[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(C(Cc3ccccc3)c3ccc(F)cc3)sc2n1.

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

The InChIKey is KPWUVBHJGDYOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O2S/c32-22-8-12-24(13-9-22)41-19-26(40)38-14-16-39(17-15-38)28-27-30(37-31(34)36-28)42-29(35-27)25(18-20-4-2-1-3-5-20)21-6-10-23(33)11-7-21/h1-13,25H,14-19H2,(H2,34,36,37).

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

1-[4-[5-amino-2-[1-(4-fluorophenyl)-2-phenylethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 603.12 g/mol, XLogP of 5.56, 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-[1-(4-fluorophenyl)-2-phenylethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 46916573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).