4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C12H7ClFN3S — CID 86702183

IUPAC4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(Sc2nc(Cl)c3cc[nH]c3n2)cc1
InChIInChI=1S/C12H7ClFN3S/c13-10-9-5-6-15-11(9)17-12(16-10)18-8-3-1-7(14)2-4-8/h1-6H,(H,15,16,17)
InChIKeyWCJOXAOKMTXNGB-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.90
Rot. Bonds2

About 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 86702183) has the molecular formula C12H7ClFN3S and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID86702183
Molecular FormulaC12H7ClFN3S
Molecular Weight279.73 g/mol
Exact Mass279.00
IUPAC Name4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(Sc2nc(Cl)c3cc[nH]c3n2)cc1
InChIInChI=1S/C12H7ClFN3S/c13-10-9-5-6-15-11(9)17-12(16-10)18-8-3-1-7(14)2-4-8/h1-6H,(H,15,16,17)
InChIKeyWCJOXAOKMTXNGB-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414
2-chloro-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 59443149
4-chloro-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 123538306
4-chloro-N-(4-fluorophenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495632
2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
CID 62865441
2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde
CID 163197527
4-chloro-5-[2-(4-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786408
1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719556
2-fluoro-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 153328051
4-(4-fluorophenyl)sulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 80883341
4-fluoro-7H-pyrrolo[2,3-d]pyrimidine
CID 77134589
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 86702183) is 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine is Fc1ccc(Sc2nc(Cl)c3cc[nH]c3n2)cc1.
What is the InChIKey of 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is WCJOXAOKMTXNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3S/c13-10-9-5-6-15-11(9)17-12(16-10)18-8-3-1-7(14)2-4-8/h1-6H,(H,15,16,17).
What are the key properties of 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 279.73 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 86702183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).