ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate

C11H15N5O2S — CID 63222199

IUPACethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(N)c2cnn(C)c2n1
InChIInChI=1S/C11H15N5O2S/c1-3-18-9(17)6-19-5-8-14-10(12)7-4-13-16(2)11(7)15-8/h4H,3,5-6H2,1-2H3,(H2,12,14,15)
InChIKeyPBQPXPMNWCNOIS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.74
Rot. Bonds5

About ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate

ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate (PubChem CID 63222199) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate
PubChem CID63222199
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Nameethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(N)c2cnn(C)c2n1
InChIInChI=1S/C11H15N5O2S/c1-3-18-9(17)6-19-5-8-14-10(12)7-4-13-16(2)11(7)15-8/h4H,3,5-6H2,1-2H3,(H2,12,14,15)
InChIKeyPBQPXPMNWCNOIS-UHFFFAOYSA-N
XLogP0.74
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetate
CID 4970615
4-Amino-6-methylthio-1-(2',2'-diethoxyethyl)-1H-pyrazolo(3,4-d)pyrimidine
CID 197350
ethyl N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]glycinate
CID 56885001
ethyl 4-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate
CID 56885603
ethyl N-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)glycinate
CID 56900467
N-[2-(ethylthio)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56910638
4-Amino-6-ethylthio-1-methylpyrazolo[3,4-d]pyrimidine
CID 405580
Ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 139230771
6-Methylsulfanyl-1-(oxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 355508
1-Ethyl-6-(Ethylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24203438
N6-(3-Ethoxypropyl)-N4-ethyl-1-methyl-1H-pyrazolo[3,4-D]pyrimidine-4,6-diamine
CID 50795236
1-Methyl-4-(thiomorpholin-4-YL)-1H-pyrazolo[3,4-D]pyrimidine-6-carboxamide
CID 53181467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate (CID 63222199) is ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate is CCOC(=O)CSCc1nc(N)c2cnn(C)c2n1.
What is the InChIKey of ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate?
The InChIKey is PBQPXPMNWCNOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-18-9(17)6-19-5-8-14-10(12)7-4-13-16(2)11(7)15-8/h4H,3,5-6H2,1-2H3,(H2,12,14,15).
What are the key properties of ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate?
ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate has a molecular weight of 281.34 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate is sourced from PubChem (CID 63222199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).