2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide

C22H20FN5O2S — CID 46693282

IUPAC2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN5O2S/c1-30-18-8-2-15(3-9-18)10-11-24-20(29)13-31-22-19-12-27-28(21(19)25-14-26-22)17-6-4-16(23)5-7-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,29)
InChIKeyNZFWMYBSTUSVRW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.41
Rot. Bonds8

About 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 46693282) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID46693282
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN5O2S/c1-30-18-8-2-15(3-9-18)10-11-24-20(29)13-31-22-19-12-27-28(21(19)25-14-26-22)17-6-4-16(23)5-7-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,29)
InChIKeyNZFWMYBSTUSVRW-UHFFFAOYSA-N
XLogP3.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445527
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445511
N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445507
N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741
cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 1445471
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 46693282) is 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is NZFWMYBSTUSVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-30-18-8-2-15(3-9-18)10-11-24-20(29)13-31-22-19-12-27-28(21(19)25-14-26-22)17-6-4-16(23)5-7-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,29).
What are the key properties of 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46693282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).