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

C25H23N5O2S — CID 46376945

IUPACN-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C25H23N5O2S/c1-3-13-30-24(32)23-22(20(15-29(23)2)18-7-5-4-6-8-18)28-25(30)33-16-21(31)27-19-11-9-17(14-26)10-12-19/h4-12,15H,3,13,16H2,1-2H3,(H,27,31)
InChIKeyABUIRUWHLUZLJH-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.41
Rot. Bonds7

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

N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 46376945) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID46376945
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C25H23N5O2S/c1-3-13-30-24(32)23-22(20(15-29(23)2)18-7-5-4-6-8-18)28-25(30)33-16-21(31)27-19-11-9-17(14-26)10-12-19/h4-12,15H,3,13,16H2,1-2H3,(H,27,31)
InChIKeyABUIRUWHLUZLJH-UHFFFAOYSA-N
XLogP4.41
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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 N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 46376945) is N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ABUIRUWHLUZLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-13-30-24(32)23-22(20(15-29(23)2)18-7-5-4-6-8-18)28-25(30)33-16-21(31)27-19-11-9-17(14-26)10-12-19/h4-12,15H,3,13,16H2,1-2H3,(H,27,31).
What are the key properties of N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 457.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 46376945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).