4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C22H20FN3S — CID 3596182

IUPAC4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCCCSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1
InChIInChI=1S/C22H20FN3S/c1-2-3-12-27-22-20-19(16-8-5-4-6-9-16)14-26(21(20)24-15-25-22)18-11-7-10-17(23)13-18/h4-11,13-15H,2-3,12H2,1H3
InChIKeyFYYPULSILLMOJA-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.12
Rot. Bonds6

About 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 3596182) has the molecular formula C22H20FN3S and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID3596182
Molecular FormulaC22H20FN3S
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Name4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCCCSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1
InChIInChI=1S/C22H20FN3S/c1-2-3-12-27-22-20-19(16-8-5-4-6-9-16)14-26(21(20)24-15-25-22)18-11-7-10-17(23)13-18/h4-11,13-15H,2-3,12H2,1H3
InChIKeyFYYPULSILLMOJA-UHFFFAOYSA-N
XLogP6.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 3596182) is 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is CCCCSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1.
What is the InChIKey of 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is FYYPULSILLMOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3S/c1-2-3-12-27-22-20-19(16-8-5-4-6-9-16)14-26(21(20)24-15-25-22)18-11-7-10-17(23)13-18/h4-11,13-15H,2-3,12H2,1H3.
What are the key properties of 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 377.49 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 3596182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).