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

C22H28N6O4S — CID 16903068

IUPACN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)COc3ccccc3OC)c2n1
InChIInChI=1S/C22H28N6O4S/c1-3-33-22-25-20(27-10-12-31-13-11-27)16-14-24-28(21(16)26-22)9-8-23-19(29)15-32-18-7-5-4-6-17(18)30-2/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29)
InChIKeyAKPXKDOFWKUFGZ-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.98
Rot. Bonds10

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

N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 16903068) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID16903068
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)COc3ccccc3OC)c2n1
InChIInChI=1S/C22H28N6O4S/c1-3-33-22-25-20(27-10-12-31-13-11-27)16-14-24-28(21(16)26-22)9-8-23-19(29)15-32-18-7-5-4-6-17(18)30-2/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29)
InChIKeyAKPXKDOFWKUFGZ-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 N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide (CID 16903068) is N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide is CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)COc3ccccc3OC)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is AKPXKDOFWKUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-3-33-22-25-20(27-10-12-31-13-11-27)16-14-24-28(21(16)26-22)9-8-23-19(29)15-32-18-7-5-4-6-17(18)30-2/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29).
What are the key properties of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)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 N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 16903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).