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

C25H25FN4O2S — CID 46376955

IUPACN-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C25H25FN4O2S/c1-4-12-30-24(32)23-22(19(14-29(23)3)17-8-6-5-7-9-17)28-25(30)33-15-21(31)27-18-11-10-16(2)20(26)13-18/h5-11,13-14H,4,12,15H2,1-3H3,(H,27,31)
InChIKeyJHXXMMOSWDJVSQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.99
Rot. Bonds7

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

N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 46376955) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID46376955
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C25H25FN4O2S/c1-4-12-30-24(32)23-22(19(14-29(23)3)17-8-6-5-7-9-17)28-25(30)33-15-21(31)27-18-11-10-16(2)20(26)13-18/h5-11,13-14H,4,12,15H2,1-3H3,(H,27,31)
InChIKeyJHXXMMOSWDJVSQ-UHFFFAOYSA-N
XLogP4.99
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
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-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377026
methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50819800
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
2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 50819730
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 46376955) is N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JHXXMMOSWDJVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-4-12-30-24(32)23-22(19(14-29(23)3)17-8-6-5-7-9-17)28-25(30)33-15-21(31)27-18-11-10-16(2)20(26)13-18/h5-11,13-14H,4,12,15H2,1-3H3,(H,27,31).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 464.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 46376955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).