2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C22H28N6O2S — CID 16901598

IUPAC2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)COc3cccc(C)c3)c2n1
InChIInChI=1S/C22H28N6O2S/c1-16-7-6-8-17(13-16)30-15-19(29)23-9-12-28-21-18(14-24-28)20(25-22(26-21)31-2)27-10-4-3-5-11-27/h6-8,13-14H,3-5,9-12,15H2,1-2H3,(H,23,29)
InChIKeyLPRKKSDVWNWCAS-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.04
Rot. Bonds8

About 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16901598) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16901598
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)COc3cccc(C)c3)c2n1
InChIInChI=1S/C22H28N6O2S/c1-16-7-6-8-17(13-16)30-15-19(29)23-9-12-28-21-18(14-24-28)20(25-22(26-21)31-2)27-10-4-3-5-11-27/h6-8,13-14H,3-5,9-12,15H2,1-2H3,(H,23,29)
InChIKeyLPRKKSDVWNWCAS-UHFFFAOYSA-N
XLogP3.04
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-methylphenoxy)-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16903955
2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901740
2-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901522
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902922
2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901887
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
3,5-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901677
4-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901539
2-cyclopentyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901661
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702
N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenoxyacetamide
CID 16905405

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16901598) is 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)COc3cccc(C)c3)c2n1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is LPRKKSDVWNWCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-7-6-8-17(13-16)30-15-19(29)23-9-12-28-21-18(14-24-28)20(25-22(26-21)31-2)27-10-4-3-5-11-27/h6-8,13-14H,3-5,9-12,15H2,1-2H3,(H,23,29).
What are the key properties of 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16901598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).