4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione

C21H20N4S — CID 90670235

IUPAC4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccc(C)cc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C21H20N4S/c1-3-24-19(22)17-13-18(15-11-9-14(2)10-12-15)25(20(17)23-21(24)26)16-7-5-4-6-8-16/h4-13H,3,22H2,1-2H3
InChIKeyWBPYJOHIZBIMBA-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.13
Rot. Bonds3

About 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione

4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90670235) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90670235
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccc(C)cc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C21H20N4S/c1-3-24-19(22)17-13-18(15-11-9-14(2)10-12-15)25(20(17)23-21(24)26)16-7-5-4-6-8-16/h4-13H,3,22H2,1-2H3
InChIKeyWBPYJOHIZBIMBA-UHFFFAOYSA-N
XLogP5.13
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 90670235) is 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is CCn1c(N)c2cc(-c3ccc(C)cc3)n(-c3ccccc3)c2nc1=S.
What is the InChIKey of 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is WBPYJOHIZBIMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-3-24-19(22)17-13-18(15-11-9-14(2)10-12-15)25(20(17)23-21(24)26)16-7-5-4-6-8-16/h4-13H,3,22H2,1-2H3.
What are the key properties of 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 360.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90670235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).