ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate

C17H17N5O3S — CID 645281

IUPACethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H17N5O3S/c1-2-25-15(24)9-18-14(23)10-26-17-13-8-21-22(16(13)19-11-20-17)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,18,23)
InChIKeyUNQKDWAXBQZOKQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.59
Rot. Bonds7

About ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate (PubChem CID 645281) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
PubChem CID645281
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Nameethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H17N5O3S/c1-2-25-15(24)9-18-14(23)10-26-17-13-8-21-22(16(13)19-11-20-17)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,18,23)
InChIKeyUNQKDWAXBQZOKQ-UHFFFAOYSA-N
XLogP1.59
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate (CID 645281) is ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
The InChIKey is UNQKDWAXBQZOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-2-25-15(24)9-18-14(23)10-26-17-13-8-21-22(16(13)19-11-20-17)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,18,23).
What are the key properties of ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate has a molecular weight of 371.42 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 645281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).