2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide

C25H26N4O2S — CID 46376937

IUPAC2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C25H26N4O2S/c1-4-14-29-24(31)23-22(20(15-28(23)3)18-8-6-5-7-9-18)27-25(29)32-16-21(30)26-19-12-10-17(2)11-13-19/h5-13,15H,4,14,16H2,1-3H3,(H,26,30)
InChIKeyPQLKTBYOCFREOT-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.85
Rot. Bonds7

About 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide

2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 46376937) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID46376937
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C25H26N4O2S/c1-4-14-29-24(31)23-22(20(15-28(23)3)18-8-6-5-7-9-18)27-25(29)32-16-21(30)26-19-12-10-17(2)11-13-19/h5-13,15H,4,14,16H2,1-3H3,(H,26,30)
InChIKeyPQLKTBYOCFREOT-UHFFFAOYSA-N
XLogP4.85
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50819800
N-(3,4-dimethylphenyl)-2-[5-methyl-3-(3-methylbutyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46377014
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377029
2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377030
5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377026
N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46506958
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 50819730

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 46376937) is 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is CCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is PQLKTBYOCFREOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-4-14-29-24(31)23-22(20(15-28(23)3)18-8-6-5-7-9-18)27-25(29)32-16-21(30)26-19-12-10-17(2)11-13-19/h5-13,15H,4,14,16H2,1-3H3,(H,26,30).
What are the key properties of 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 446.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 46376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).