ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate

C20H24N6O3S2 — CID 20597535

IUPACethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H24N6O3S2/c1-3-29-19(27)16(7-8-30-2)25-20(28)24-14-6-4-5-13(9-14)11-31-18-15-10-23-26-17(15)21-12-22-18/h4-6,9-10,12,16H,3,7-8,11H2,1-2H3,(H2,24,25,28)(H,21,22,23,26)
InChIKeyISBIRBXUTSLSER-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.45
Rot. Bonds10

About ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate

ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate (PubChem CID 20597535) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
PubChem CID20597535
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Nameethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H24N6O3S2/c1-3-29-19(27)16(7-8-30-2)25-20(28)24-14-6-4-5-13(9-14)11-31-18-15-10-23-26-17(15)21-12-22-18/h4-6,9-10,12,16H,3,7-8,11H2,1-2H3,(H2,24,25,28)(H,21,22,23,26)
InChIKeyISBIRBXUTSLSER-UHFFFAOYSA-N
XLogP3.45
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate (CID 20597535) is ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate is CCOC(=O)C(CCSC)NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
The InChIKey is ISBIRBXUTSLSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-3-29-19(27)16(7-8-30-2)25-20(28)24-14-6-4-5-13(9-14)11-31-18-15-10-23-26-17(15)21-12-22-18/h4-6,9-10,12,16H,3,7-8,11H2,1-2H3,(H2,24,25,28)(H,21,22,23,26).
What are the key properties of ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate has a molecular weight of 460.59 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 20597535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).