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

C22H19FN4O2S — CID 53367039

IUPACN-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(F)cc4C)ncnc23)cc1
InChIInChI=1S/C22H19FN4O2S/c1-13-9-15(23)5-8-18(13)27-19(28)11-30-22-21-20(25-12-26-22)17(10-24-21)14-3-6-16(29-2)7-4-14/h3-10,12,24H,11H2,1-2H3,(H,27,28)
InChIKeyIXIBQDCLNNRTSV-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.81
Rot. Bonds6

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

N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 53367039) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID53367039
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(F)cc4C)ncnc23)cc1
InChIInChI=1S/C22H19FN4O2S/c1-13-9-15(23)5-8-18(13)27-19(28)11-30-22-21-20(25-12-26-22)17(10-24-21)14-3-6-16(29-2)7-4-14/h3-10,12,24H,11H2,1-2H3,(H,27,28)
InChIKeyIXIBQDCLNNRTSV-UHFFFAOYSA-N
XLogP4.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53131795
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-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3633665
N-(2-chlorophenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53366998
N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53011904
N-(4-fluoro-2-methylphenyl)-2-(4-methoxyphenyl)acetamide
CID 2676308
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272
N-[(2,3-dimethoxyphenyl)methyl]-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 71802627
N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 50840325
N-(4-methoxy-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9458130
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 53367039) is N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(F)cc4C)ncnc23)cc1.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is IXIBQDCLNNRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-13-9-15(23)5-8-18(13)27-19(28)11-30-22-21-20(25-12-26-22)17(10-24-21)14-3-6-16(29-2)7-4-14/h3-10,12,24H,11H2,1-2H3,(H,27,28).
What are the key properties of N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53367039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).