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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Related Compounds

3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 167460800
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
CID 118119797
1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol
CID 86673569
tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate
CID 178177158
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 167462119
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate
CID 138521114
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 141235326
7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 163239207

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).