4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C19H20N4OS2 — CID 143538859

IUPAC4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C#N)cn(COCCS)c2n1
InChIInChI=1S/C19H20N4OS2/c1-12-4-5-15(13(2)8-12)17-16-14(9-20)10-23(11-24-6-7-25)18(16)22-19(21-17)26-3/h4-5,8,10,25H,6-7,11H2,1-3H3
InChIKeyWSSQIIIDWUFHBX-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.21
Rot. Bonds6

About 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 143538859) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID143538859
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C#N)cn(COCCS)c2n1
InChIInChI=1S/C19H20N4OS2/c1-12-4-5-15(13(2)8-12)17-16-14(9-20)10-23(11-24-6-7-25)18(16)22-19(21-17)26-3/h4-5,8,10,25H,6-7,11H2,1-3H3
InChIKeyWSSQIIIDWUFHBX-UHFFFAOYSA-N
XLogP4.21
TPSA63.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 143538859) is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)cc2C)c2c(C#N)cn(COCCS)c2n1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is WSSQIIIDWUFHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-12-4-5-15(13(2)8-12)17-16-14(9-20)10-23(11-24-6-7-25)18(16)22-19(21-17)26-3/h4-5,8,10,25H,6-7,11H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 384.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-sulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143538859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).