ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate

C12H17N5O2S — CID 63222156

IUPACethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(NC)c2cnn(C)c2n1
InChIInChI=1S/C12H17N5O2S/c1-4-19-10(18)7-20-6-9-15-11(13-2)8-5-14-17(3)12(8)16-9/h5H,4,6-7H2,1-3H3,(H,13,15,16)
InChIKeyCXFCJCFPUZAOHQ-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.20
Rot. Bonds6

About ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate

ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate (PubChem CID 63222156) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate
PubChem CID63222156
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Nameethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc(NC)c2cnn(C)c2n1
InChIInChI=1S/C12H17N5O2S/c1-4-19-10(18)7-20-6-9-15-11(13-2)8-5-14-17(3)12(8)16-9/h5H,4,6-7H2,1-3H3,(H,13,15,16)
InChIKeyCXFCJCFPUZAOHQ-UHFFFAOYSA-N
XLogP1.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methanol
CID 63221291
ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
CID 56885001
2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol
CID 113373968
N,1-dimethyl-6-[(5-methylpyrimidin-2-yl)sulfanylmethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 63222068
N,1-dimethyl-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 63221980
3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol
CID 79670267
[1-methyl-6-(2-methylsulfonylethylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 63660317
6-(1-ethoxypropan-2-yloxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 103490256
1-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione
CID 63220999
N-ethyl-1-methyl-6-(2-methylbutylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 107756628
6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221324
N,1-dimethyl-6-[[methyl(pentan-3-yl)amino]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate (CID 63222156) is ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate is CCOC(=O)CSCc1nc(NC)c2cnn(C)c2n1.
What is the InChIKey of ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate?
The InChIKey is CXFCJCFPUZAOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-4-19-10(18)7-20-6-9-15-11(13-2)8-5-14-17(3)12(8)16-9/h5H,4,6-7H2,1-3H3,(H,13,15,16).
What are the key properties of ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate?
ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate has a molecular weight of 295.37 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate is sourced from PubChem (CID 63222156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).