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

C21H26N6O3S — CID 16901740

IUPAC2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCOc1ccc(OCC(=O)NCCn2ncc3c(N4CCCC4)nc(SC)nc32)cc1
InChIInChI=1S/C21H26N6O3S/c1-29-15-5-7-16(8-6-15)30-14-18(28)22-9-12-27-20-17(13-23-27)19(24-21(25-20)31-2)26-10-3-4-11-26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,28)
InChIKeyRTXFGDUFABEARP-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.35
Rot. Bonds9

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

2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16901740) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16901740
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCOc1ccc(OCC(=O)NCCn2ncc3c(N4CCCC4)nc(SC)nc32)cc1
InChIInChI=1S/C21H26N6O3S/c1-29-15-5-7-16(8-6-15)30-14-18(28)22-9-12-27-20-17(13-23-27)19(24-21(25-20)31-2)26-10-3-4-11-26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,28)
InChIKeyRTXFGDUFABEARP-UHFFFAOYSA-N
XLogP2.35
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902922
2-(3-methylphenoxy)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901598
2-(4-ethoxyphenoxy)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901887
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
2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901687
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
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901736
2-(3-methylphenoxy)-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16903955
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16901740) is 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is COc1ccc(OCC(=O)NCCn2ncc3c(N4CCCC4)nc(SC)nc32)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is RTXFGDUFABEARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-29-15-5-7-16(8-6-15)30-14-18(28)22-9-12-27-20-17(13-23-27)19(24-21(25-20)31-2)26-10-3-4-11-26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,28).
What are the key properties of 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 442.55 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16901740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).