7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

C13H9BrClN3O2S — CID 141235326

IUPAC7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(Cc1ccccc1)n1cc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C13H9BrClN3O2S/c14-10-6-18(13-11(10)12(15)16-8-17-13)21(19,20)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyGIVGXJNOJIJBNU-UHFFFAOYSA-N
MW386.66 g/mol
LogP3.23
Rot. Bonds3

About 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 141235326) has the molecular formula C13H9BrClN3O2S and a molecular weight of 386.66 g/mol. Its IUPAC name is 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID141235326
Molecular FormulaC13H9BrClN3O2S
Molecular Weight386.66 g/mol
Exact Mass384.93
IUPAC Name7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(Cc1ccccc1)n1cc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C13H9BrClN3O2S/c14-10-6-18(13-11(10)12(15)16-8-17-13)21(19,20)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyGIVGXJNOJIJBNU-UHFFFAOYSA-N
XLogP3.23
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (CID 141235326) is 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is O=S(=O)(Cc1ccccc1)n1cc(Br)c2c(Cl)ncnc21.
What is the InChIKey of 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is GIVGXJNOJIJBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O2S/c14-10-6-18(13-11(10)12(15)16-8-17-13)21(19,20)7-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 386.66 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141235326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).