4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione

C24H16Cl2N4S — CID 46837323

IUPAC4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2c(-c3ccccc3)cn(-c3ccc(Cl)c(Cl)c3)c2nc(=S)n1-c1ccccc1
InChIInChI=1S/C24H16Cl2N4S/c25-19-12-11-17(13-20(19)26)29-14-18(15-7-3-1-4-8-15)21-22(27)30(24(31)28-23(21)29)16-9-5-2-6-10-16/h1-14H,27H2
InChIKeyMVSQKWQAMUSTRH-UHFFFAOYSA-N
MW463.39 g/mol
LogP7.10
Rot. Bonds3

About 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione

4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 46837323) has the molecular formula C24H16Cl2N4S and a molecular weight of 463.39 g/mol. Its IUPAC name is 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID46837323
Molecular FormulaC24H16Cl2N4S
Molecular Weight463.39 g/mol
Exact Mass462.05
IUPAC Name4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2c(-c3ccccc3)cn(-c3ccc(Cl)c(Cl)c3)c2nc(=S)n1-c1ccccc1
InChIInChI=1S/C24H16Cl2N4S/c25-19-12-11-17(13-20(19)26)29-14-18(15-7-3-1-4-8-15)21-22(27)30(24(31)28-23(21)29)16-9-5-2-6-10-16/h1-14H,27H2
InChIKeyMVSQKWQAMUSTRH-UHFFFAOYSA-N
XLogP7.10
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[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-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 46837323) is 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione is Nc1c2c(-c3ccccc3)cn(-c3ccc(Cl)c(Cl)c3)c2nc(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is MVSQKWQAMUSTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N4S/c25-19-12-11-17(13-20(19)26)29-14-18(15-7-3-1-4-8-15)21-22(27)30(24(31)28-23(21)29)16-9-5-2-6-10-16/h1-14H,27H2.
What are the key properties of 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 463.39 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(3,4-dichlorophenyl)-3,5-diphenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 46837323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).