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

C23H19Cl2FN6O2S — CID 66758792

IUPAC1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C23H19Cl2FN6O2S/c24-14-3-6-17(16(25)11-14)34-12-18(33)31-7-9-32(10-8-31)20-19-22(30-23(27)29-20)35-21(28-19)13-1-4-15(26)5-2-13/h1-6,11H,7-10,12H2,(H2,27,29,30)
InChIKeyKRYFVVOWHBKCIW-UHFFFAOYSA-N
MW533.42 g/mol
LogP4.51
Rot. Bonds5

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

1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 66758792) has the molecular formula C23H19Cl2FN6O2S and a molecular weight of 533.42 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-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID66758792
Molecular FormulaC23H19Cl2FN6O2S
Molecular Weight533.42 g/mol
Exact Mass532.07
IUPAC Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C23H19Cl2FN6O2S/c24-14-3-6-17(16(25)11-14)34-12-18(33)31-7-9-32(10-8-31)20-19-22(30-23(27)29-20)35-21(28-19)13-1-4-15(26)5-2-13/h1-6,11H,7-10,12H2,(H2,27,29,30)
InChIKeyKRYFVVOWHBKCIW-UHFFFAOYSA-N
XLogP4.51
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(5-amino-2-pyridin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50942247
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazine-1-carboxylic acid
CID 66802277
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916759
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
2-(2,4-dichlorophenoxy)-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116355
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
2-(4-chlorophenyl)-7-piperazin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
CID 50942055
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46916757

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-(2,4-dichlorophenoxy)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-(2,4-dichlorophenoxy)ethanone (CID 66758792) is 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)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-(2,4-dichlorophenoxy)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-(2,4-dichlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)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-(2,4-dichlorophenoxy)ethanone?
The InChIKey is KRYFVVOWHBKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN6O2S/c24-14-3-6-17(16(25)11-14)34-12-18(33)31-7-9-32(10-8-31)20-19-22(30-23(27)29-20)35-21(28-19)13-1-4-15(26)5-2-13/h1-6,11H,7-10,12H2,(H2,27,29,30).
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-(2,4-dichlorophenoxy)ethanone?
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 533.42 g/mol, XLogP of 4.51, 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-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 66758792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).