2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

C23H21FN4O3S — CID 50927366

IUPAC2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3S/c1-13-4-9-19(31-3)17(10-13)26-20(29)12-32-23-27-18-11-14(2)25-21(18)22(30)28(23)16-7-5-15(24)6-8-16/h4-11,25H,12H2,1-3H3,(H,26,29)
InChIKeyXTJREOOFOFBNCW-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.21
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 50927366) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID50927366
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3S/c1-13-4-9-19(31-3)17(10-13)26-20(29)12-32-23-27-18-11-14(2)25-21(18)22(30)28(23)16-7-5-15(24)6-8-16/h4-11,25H,12H2,1-3H3,(H,26,29)
InChIKeyXTJREOOFOFBNCW-UHFFFAOYSA-N
XLogP4.21
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
N-(2,5-dimethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363982
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369937
N-(2-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927308
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363965
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369935
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990
N-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1383033
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921313

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 50927366) is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is XTJREOOFOFBNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-13-4-9-19(31-3)17(10-13)26-20(29)12-32-23-27-18-11-14(2)25-21(18)22(30)28(23)16-7-5-15(24)6-8-16/h4-11,25H,12H2,1-3H3,(H,26,29).
What are the key properties of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 452.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 50927366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).