3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid

C11H9BrClN3O2 — CID 178177116

IUPAC3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C11H9BrClN3O2/c12-7-3-16(6-1-5(2-6)11(17)18)10-8(7)9(13)14-4-15-10/h3-6H,1-2H2,(H,17,18)
InChIKeyPSDJBAUENGZFPA-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.88
Rot. Bonds2

About 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid

3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid (PubChem CID 178177116) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid
PubChem CID178177116
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C11H9BrClN3O2/c12-7-3-16(6-1-5(2-6)11(17)18)10-8(7)9(13)14-4-15-10/h3-6H,1-2H2,(H,17,18)
InChIKeyPSDJBAUENGZFPA-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid (CID 178177116) is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid is O=C(O)C1CC(n2cc(Br)c3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid?
The InChIKey is PSDJBAUENGZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c12-7-3-16(6-1-5(2-6)11(17)18)10-8(7)9(13)14-4-15-10/h3-6H,1-2H2,(H,17,18).
What are the key properties of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid?
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid has a molecular weight of 330.57 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 178177116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).