methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate

C15H13FN4O2S — CID 7199825

IUPACmethyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C15H13FN4O2S/c1-9(15(21)22-2)23-14-12-7-19-20(13(12)17-8-18-14)11-5-3-10(16)4-6-11/h3-9H,1-2H3/t9-/m1/s1
InChIKeyVQGXKIZSHVRWGV-SECBINFHSA-N
MW332.36 g/mol
LogP2.61
Rot. Bonds4

About methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate

methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 7199825) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID7199825
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Namemethyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C15H13FN4O2S/c1-9(15(21)22-2)23-14-12-7-19-20(13(12)17-8-18-14)11-5-3-10(16)4-6-11/h3-9H,1-2H3/t9-/m1/s1
InChIKeyVQGXKIZSHVRWGV-SECBINFHSA-N
XLogP2.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-methylpropyl)propanamide
CID 24601298
N-(4-fluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18078079
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
N-(2,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601301
N-(3,4-difluorophenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601306
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
1-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 18140324
1-(4-fluorophenyl)-4-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 17456265
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate (CID 7199825) is methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate is COC(=O)[C@@H](C)Sc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is VQGXKIZSHVRWGV-SECBINFHSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-9(15(21)22-2)23-14-12-7-19-20(13(12)17-8-18-14)11-5-3-10(16)4-6-11/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate?
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 332.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 7199825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).