3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde

C12H11BrClN3O — CID 167460800

IUPAC3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
SMILESO=CC1CCC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C12H11BrClN3O/c13-9-4-17(8-2-1-7(3-8)5-18)12-10(9)11(14)15-6-16-12/h4-8H,1-3H2
InChIKeyLDMSCQFYDMFKIG-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.39
Rot. Bonds2

About 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde

3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde (PubChem CID 167460800) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
PubChem CID167460800
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
SMILESO=CC1CCC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C12H11BrClN3O/c13-9-4-17(8-2-1-7(3-8)5-18)12-10(9)11(14)15-6-16-12/h4-8H,1-3H2
InChIKeyLDMSCQFYDMFKIG-UHFFFAOYSA-N
XLogP3.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-4-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine
CID 86596499
3-(4-Chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutanecarbaldehyde
CID 86667223
3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 134417031
4-(5-Bromo-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-one
CID 135905422
1-[3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethanone
CID 138748487
3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol
CID 142318312
3-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol
CID 144392940
3-(4-Chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
CID 155399309
(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
CID 156542673
3-(5-Bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol
CID 167460799
cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol
CID 167460883
cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 167460884

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde (CID 167460800) is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The canonical SMILES for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde is O=CC1CCC(n2cc(Br)c3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
The InChIKey is LDMSCQFYDMFKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c13-9-4-17(8-2-1-7(3-8)5-18)12-10(9)11(14)15-6-16-12/h4-8H,1-3H2.
What are the key properties of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde?
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde has a molecular weight of 328.60 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 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)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 167460800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).