ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C21H20N6O4S2 — CID 652678

IUPACethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H20N6O4S2/c1-3-31-18(29)8-13-10-33-21(25-13)26-17(28)11-32-20-16-9-24-27(19(16)22-12-23-20)14-4-6-15(30-2)7-5-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,26,28)
InChIKeyHGIOHVCLLQYRJR-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.12
Rot. Bonds9

About ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 652678) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID652678
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Nameethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H20N6O4S2/c1-3-31-18(29)8-13-10-33-21(25-13)26-17(28)11-32-20-16-9-24-27(19(16)22-12-23-20)14-4-6-15(30-2)7-5-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,26,28)
InChIKeyHGIOHVCLLQYRJR-UHFFFAOYSA-N
XLogP3.12
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 652678) is ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HGIOHVCLLQYRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-3-31-18(29)8-13-10-33-21(25-13)26-17(28)11-32-20-16-9-24-27(19(16)22-12-23-20)14-4-6-15(30-2)7-5-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,26,28).
What are the key properties of ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 484.56 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 652678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).