N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide

C21H17FN4O2S — CID 53131795

IUPACN-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(F)cc4)ncnc23)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-16-8-2-13(3-9-16)17-10-23-20-19(17)24-12-25-21(20)29-11-18(27)26-15-6-4-14(22)5-7-15/h2-10,12,23H,11H2,1H3,(H,26,27)
InChIKeyZWAXLBQDYLQFKI-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.50
Rot. Bonds6

About N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 53131795) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID53131795
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(F)cc4)ncnc23)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-16-8-2-13(3-9-16)17-10-23-20-19(17)24-12-25-21(20)29-11-18(27)26-15-6-4-14(22)5-7-15/h2-10,12,23H,11H2,1H3,(H,26,27)
InChIKeyZWAXLBQDYLQFKI-UHFFFAOYSA-N
XLogP4.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53367039
N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53367029
N-[(2R)-butan-2-yl]-2-[[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 95394717
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53011904
2-[[2-(4-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2134650
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 15990329
N-[(2,3-dimethoxyphenyl)methyl]-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 71802627
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 5207443
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 53131795) is N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(F)cc4)ncnc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is ZWAXLBQDYLQFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-28-16-8-2-13(3-9-16)17-10-23-20-19(17)24-12-25-21(20)29-11-18(27)26-15-6-4-14(22)5-7-15/h2-10,12,23H,11H2,1H3,(H,26,27).
What are the key properties of N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53131795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).