methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate

C16H16N4O2S — CID 7199695

IUPACmethyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
SMILESCC[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)OC
InChIInChI=1S/C16H16N4O2S/c1-3-13(16(21)22-2)23-15-12-9-19-20(14(12)17-10-18-15)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3/t13-/m1/s1
InChIKeyXVSWCFSTYPFNHR-CYBMUJFWSA-N
MW328.40 g/mol
LogP2.86
Rot. Bonds5

About methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate

methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate (PubChem CID 7199695) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
PubChem CID7199695
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namemethyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
SMILESCC[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)OC
InChIInChI=1S/C16H16N4O2S/c1-3-13(16(21)22-2)23-15-12-9-19-20(14(12)17-10-18-15)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3/t13-/m1/s1
InChIKeyXVSWCFSTYPFNHR-CYBMUJFWSA-N
XLogP2.86
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561832
methyl (2R)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199885
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
(2S)-2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 52531445
2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135033

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate?
The IUPAC name of methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate (CID 7199695) is methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate is CC[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate?
The InChIKey is XVSWCFSTYPFNHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-13(16(21)22-2)23-15-12-9-19-20(14(12)17-10-18-15)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate?
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate has a molecular weight of 328.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate is sourced from PubChem (CID 7199695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).