2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C22H28N6O4S — CID 16901887

IUPAC2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCCOc1ccc(OCC(=O)NCCn2ncc3c(N4CCOCC4)nc(SC)nc32)cc1
InChIInChI=1S/C22H28N6O4S/c1-3-31-16-4-6-17(7-5-16)32-15-19(29)23-8-9-28-21-18(14-24-28)20(25-22(26-21)33-2)27-10-12-30-13-11-27/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29)
InChIKeyPLRZUECGXRVZTK-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.98
Rot. Bonds10

About 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16901887) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16901887
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCCOc1ccc(OCC(=O)NCCn2ncc3c(N4CCOCC4)nc(SC)nc32)cc1
InChIInChI=1S/C22H28N6O4S/c1-3-31-16-4-6-17(7-5-16)32-15-19(29)23-8-9-28-21-18(14-24-28)20(25-22(26-21)33-2)27-10-12-30-13-11-27/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29)
InChIKeyPLRZUECGXRVZTK-UHFFFAOYSA-N
XLogP1.98
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16901887) is 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CCOc1ccc(OCC(=O)NCCn2ncc3c(N4CCOCC4)nc(SC)nc32)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is PLRZUECGXRVZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-3-31-16-4-6-17(7-5-16)32-15-19(29)23-8-9-28-21-18(14-24-28)20(25-22(26-21)33-2)27-10-12-30-13-11-27/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29).
What are the key properties of 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16901887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).