4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione

C31H24N4S — CID 46837322

IUPAC4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2nc(=S)n1-c1ccccc1
InChIInChI=1S/C31H24N4S/c32-29-27-26(23-15-7-2-8-16-23)28(24-17-9-3-10-18-24)34(21-22-13-5-1-6-14-22)30(27)33-31(36)35(29)25-19-11-4-12-20-25/h1-20H,21,32H2
InChIKeyVNSHYGQKHSTSAC-UHFFFAOYSA-N
MW484.63 g/mol
LogP7.52
Rot. Bonds5

About 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione

4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 46837322) has the molecular formula C31H24N4S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID46837322
Molecular FormulaC31H24N4S
Molecular Weight484.63 g/mol
Exact Mass484.17
IUPAC Name4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2nc(=S)n1-c1ccccc1
InChIInChI=1S/C31H24N4S/c32-29-27-26(23-15-7-2-8-16-23)28(24-17-9-3-10-18-24)34(21-22-13-5-1-6-14-22)30(27)33-31(36)35(29)25-19-11-4-12-20-25/h1-20H,21,32H2
InChIKeyVNSHYGQKHSTSAC-UHFFFAOYSA-N
XLogP7.52
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 46837322) is 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione is Nc1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2nc(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is VNSHYGQKHSTSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4S/c32-29-27-26(23-15-7-2-8-16-23)28(24-17-9-3-10-18-24)34(21-22-13-5-1-6-14-22)30(27)33-31(36)35(29)25-19-11-4-12-20-25/h1-20H,21,32H2.
What are the key properties of 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 484.63 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 46837322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).