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

C20H17BrN4S — CID 86288957

IUPAC4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C20H17BrN4S/c1-2-24-18(22)16-12-17(13-8-10-14(21)11-9-13)25(19(16)23-20(24)26)15-6-4-3-5-7-15/h3-12H,2,22H2,1H3
InChIKeyIRMRGVBYLGWLTR-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.59
Rot. Bonds3

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

4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 86288957) has the molecular formula C20H17BrN4S and a molecular weight of 425.36 g/mol. Its IUPAC name is 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID86288957
Molecular FormulaC20H17BrN4S
Molecular Weight425.36 g/mol
Exact Mass424.04
IUPAC Name4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C20H17BrN4S/c1-2-24-18(22)16-12-17(13-8-10-14(21)11-9-13)25(19(16)23-20(24)26)15-6-4-3-5-7-15/h3-12H,2,22H2,1H3
InChIKeyIRMRGVBYLGWLTR-UHFFFAOYSA-N
XLogP5.59
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.59
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-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 86288957) is 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is CCn1c(N)c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2nc1=S.
What is the InChIKey of 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is IRMRGVBYLGWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4S/c1-2-24-18(22)16-12-17(13-8-10-14(21)11-9-13)25(19(16)23-20(24)26)15-6-4-3-5-7-15/h3-12H,2,22H2,1H3.
What are the key properties of 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 425.36 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-bromophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 86288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).