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

C19H22N4O2S — CID 18561904

IUPACethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIInChI=1S/C19H22N4O2S/c1-5-16(19(24)25-6-2)26-18-14-10-22-23(17(14)20-11-21-18)15-8-7-12(3)9-13(15)4/h7-11,16H,5-6H2,1-4H3
InChIKeyYDZWRHKXJGVZSK-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.87
Rot. Bonds6

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

ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate (PubChem CID 18561904) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
PubChem CID18561904
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Nameethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIInChI=1S/C19H22N4O2S/c1-5-16(19(24)25-6-2)26-18-14-10-22-23(17(14)20-11-21-18)15-8-7-12(3)9-13(15)4/h7-11,16H,5-6H2,1-4H3
InChIKeyYDZWRHKXJGVZSK-UHFFFAOYSA-N
XLogP3.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
CID 7532902
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199952
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 7199993
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-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7199969
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
N,1-bis(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3850696
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate (CID 18561904) is ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1ncnc2c1cnn2-c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The InChIKey is YDZWRHKXJGVZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-5-16(19(24)25-6-2)26-18-14-10-22-23(17(14)20-11-21-18)15-8-7-12(3)9-13(15)4/h7-11,16H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate has a molecular weight of 370.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 18561904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).