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

C22H28N6O3S — CID 16902922

IUPACN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccc(OC)cc3)c2n1
InChIInChI=1S/C22H28N6O3S/c1-3-32-22-25-20(27-11-4-5-12-27)18-14-24-28(21(18)26-22)13-10-23-19(29)15-31-17-8-6-16(30-2)7-9-17/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,23,29)
InChIKeyKDJCSSOOMDOQAP-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.74
Rot. Bonds10

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

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 16902922) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID16902922
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccc(OC)cc3)c2n1
InChIInChI=1S/C22H28N6O3S/c1-3-32-22-25-20(27-11-4-5-12-27)18-14-24-28(21(18)26-22)13-10-23-19(29)15-31-17-8-6-16(30-2)7-9-17/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,23,29)
InChIKeyKDJCSSOOMDOQAP-UHFFFAOYSA-N
XLogP2.74
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901740
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16902933
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 16903068
2-(3-methylphenoxy)-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16903955
2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901887
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902844
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16902791

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide (CID 16902922) is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccc(OC)cc3)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is KDJCSSOOMDOQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-3-32-22-25-20(27-11-4-5-12-27)18-14-24-28(21(18)26-22)13-10-23-19(29)15-31-17-8-6-16(30-2)7-9-17/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,23,29).
What are the key properties of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 16902922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).