ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate

C22H18FN5O3S — CID 16832336

IUPACethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O3S/c1-2-31-22(30)16-5-3-4-6-18(16)27-19(29)12-32-21-17-11-26-28(20(17)24-13-25-21)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,27,29)
InChIKeyDLDDTZDTYLEORV-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 16832336) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID16832336
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Nameethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O3S/c1-2-31-22(30)16-5-3-4-6-18(16)27-19(29)12-32-21-17-11-26-28(20(17)24-13-25-21)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,27,29)
InChIKeyDLDDTZDTYLEORV-UHFFFAOYSA-N
XLogP3.86
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.86
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-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate (CID 16832336) is ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is DLDDTZDTYLEORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-2-31-22(30)16-5-3-4-6-18(16)27-19(29)12-32-21-17-11-26-28(20(17)24-13-25-21)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 451.48 g/mol, XLogP of 3.86, 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-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 16832336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).