ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate

C17H17FN4O2S — CID 7199818

IUPACethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-3-14(17(23)24-4-2)25-16-13-9-21-22(15(13)19-10-20-16)12-7-5-11(18)6-8-12/h5-10,14H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyHZISUPCCLCDFNN-AWEZNQCLSA-N
MW360.41 g/mol
LogP3.39
Rot. Bonds6

About ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate

ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate (PubChem CID 7199818) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
PubChem CID7199818
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Nameethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-3-14(17(23)24-4-2)25-16-13-9-21-22(15(13)19-10-20-16)12-7-5-11(18)6-8-12/h5-10,14H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyHZISUPCCLCDFNN-AWEZNQCLSA-N
XLogP3.39
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
methyl (2R)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199885
methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561832
ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561904
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16603765
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
1-(4-fluorophenyl)-4-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 17456265
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-methylpropyl)propanamide
CID 24601298

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate (CID 7199818) is ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate is CCOC(=O)[C@H](CC)Sc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The InChIKey is HZISUPCCLCDFNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-3-14(17(23)24-4-2)25-16-13-9-21-22(15(13)19-10-20-16)12-7-5-11(18)6-8-12/h5-10,14H,3-4H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate has a molecular weight of 360.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 7199818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).