4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C12H9N3S — CID 11481564

IUPAC4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(Sc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-12-10-6-7-13-11(10)14-8-15-12/h1-8H,(H,13,14,15)
InChIKeyTUBUPSQEQADRHY-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.11
Rot. Bonds2

About 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 11481564) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID11481564
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(Sc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-12-10-6-7-13-11(10)14-8-15-12/h1-8H,(H,13,14,15)
InChIKeyTUBUPSQEQADRHY-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 11481564) is 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is c1ccc(Sc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is TUBUPSQEQADRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-12-10-6-7-13-11(10)14-8-15-12/h1-8H,(H,13,14,15).
What are the key properties of 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 227.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 11481564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).