3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

C20H16FN5O2S — CID 20597421

IUPAC3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F
InChIInChI=1S/C20H16FN5O2S/c1-28-17-6-5-13(8-16(17)21)19(27)25-14-4-2-3-12(7-14)10-29-20-15-9-24-26-18(15)22-11-23-20/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26)
InChIKeyASAYXYGXDWXKLN-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.05
Rot. Bonds6

About 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597421) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597421
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F
InChIInChI=1S/C20H16FN5O2S/c1-28-17-6-5-13(8-16(17)21)19(27)25-14-4-2-3-12(7-14)10-29-20-15-9-24-26-18(15)22-11-23-20/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26)
InChIKeyASAYXYGXDWXKLN-UHFFFAOYSA-N
XLogP4.05
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
CID 46237929
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-N-(2-methylsulfonylethyl)benzamide
CID 9604963
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
4-methoxy-N-(2-(6-((2-oxo-2-(phenylamino)ethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 18562932
3-benzamido-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 71456634
3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155515119
2,6-difluoro-3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155541683
2,6-difluoro-3-[(2-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155552200
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597421) is 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is ASAYXYGXDWXKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-28-17-6-5-13(8-16(17)21)19(27)25-14-4-2-3-12(7-14)10-29-20-15-9-24-26-18(15)22-11-23-20/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26).
What are the key properties of 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 409.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).