2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C22H20FN3O2S — CID 95921313

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1F
InChIInChI=1S/C22H20FN3O2S/c1-13-4-7-16(8-5-13)26-21(27)20-18(10-14(2)24-20)25-22(26)29-12-15-6-9-19(28-3)17(23)11-15/h4-11,24H,12H2,1-3H3
InChIKeyHSRHNIJJHSMSEL-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.77
Rot. Bonds5

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921313) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921313
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1F
InChIInChI=1S/C22H20FN3O2S/c1-13-4-7-16(8-5-13)26-21(27)20-18(10-14(2)24-20)25-22(26)29-12-15-6-9-19(28-3)17(23)11-15/h4-11,24H,12H2,1-3H3
InChIKeyHSRHNIJJHSMSEL-UHFFFAOYSA-N
XLogP4.77
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921311
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
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
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
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-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927333
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
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
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
N-(2,5-dimethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363982

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95921313) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1ccc(CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is HSRHNIJJHSMSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13-4-7-16(8-5-13)26-21(27)20-18(10-14(2)24-20)25-22(26)29-12-15-6-9-19(28-3)17(23)11-15/h4-11,24H,12H2,1-3H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).