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

C18H19N5O4S — CID 645541

IUPACethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIInChI=1S/C18H19N5O4S/c1-3-27-16(25)9-19-15(24)10-28-18-14-8-22-23(17(14)20-11-21-18)12-4-6-13(26-2)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)
InChIKeyPYBQGLMUZWKEEI-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.60
Rot. Bonds8

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

ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate (PubChem CID 645541) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
PubChem CID645541
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Nameethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIInChI=1S/C18H19N5O4S/c1-3-27-16(25)9-19-15(24)10-28-18-14-8-22-23(17(14)20-11-21-18)12-4-6-13(26-2)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)
InChIKeyPYBQGLMUZWKEEI-UHFFFAOYSA-N
XLogP1.60
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate (CID 645541) is ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The InChIKey is PYBQGLMUZWKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-3-27-16(25)9-19-15(24)10-28-18-14-8-22-23(17(14)20-11-21-18)12-4-6-13(26-2)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,24).
What are the key properties of ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate has a molecular weight of 401.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 645541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).