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

C23H20BrFN6O2S — CID 50941965

IUPAC1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C23H20BrFN6O2S/c24-15-3-7-17(8-4-15)33-13-18(32)30-9-11-31(12-10-30)20-19-22(29-23(26)28-20)34-21(27-19)14-1-5-16(25)6-2-14/h1-8H,9-13H2,(H2,26,28,29)
InChIKeyXXNYVMZIPHCWCM-UHFFFAOYSA-N
MW543.42 g/mol
LogP3.96
Rot. Bonds5

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

1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone (PubChem CID 50941965) has the molecular formula C23H20BrFN6O2S and a molecular weight of 543.42 g/mol. Its IUPAC name is 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
PubChem CID50941965
Molecular FormulaC23H20BrFN6O2S
Molecular Weight543.42 g/mol
Exact Mass542.05
IUPAC Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C23H20BrFN6O2S/c24-15-3-7-17(8-4-15)33-13-18(32)30-9-11-31(12-10-30)20-19-22(29-23(26)28-20)34-21(27-19)14-1-5-16(25)6-2-14/h1-8H,9-13H2,(H2,26,28,29)
InChIKeyXXNYVMZIPHCWCM-UHFFFAOYSA-N
XLogP3.96
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone (CID 50941965) is 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1.
What is the InChIKey of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The InChIKey is XXNYVMZIPHCWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN6O2S/c24-15-3-7-17(8-4-15)33-13-18(32)30-9-11-31(12-10-30)20-19-22(29-23(26)28-20)34-21(27-19)14-1-5-16(25)6-2-14/h1-8H,9-13H2,(H2,26,28,29).
What are the key properties of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone has a molecular weight of 543.42 g/mol, XLogP of 3.96, 5 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-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 50941965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).