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

C20H17ClN4S — CID 90670234

IUPAC4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C20H17ClN4S/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
InChIKeyFMYQITXTGHFDCB-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.48
Rot. Bonds3

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

4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90670234) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90670234
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C20H17ClN4S/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
InChIKeyFMYQITXTGHFDCB-UHFFFAOYSA-N
XLogP5.48
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.48
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-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 90670234) is 4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is CCn1c(N)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2nc1=S.
What is the InChIKey of 4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is FMYQITXTGHFDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/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-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-6-(4-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 380.90 g/mol, XLogP of 5.48, 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-chlorophenyl)-3-ethyl-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90670234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).