2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde

C13H14ClN3O — CID 87632853

IUPAC2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde
SMILESO=CCc1cn(C2CCCC2)c2nc(Cl)ncc12
InChIInChI=1S/C13H14ClN3O/c14-13-15-7-11-9(5-6-18)8-17(12(11)16-13)10-3-1-2-4-10/h6-8,10H,1-5H2
InChIKeyBNLMXZDKHGHEQK-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.94
Rot. Bonds3

About 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde

2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde (PubChem CID 87632853) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde
PubChem CID87632853
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde
SMILESO=CCc1cn(C2CCCC2)c2nc(Cl)ncc12
InChIInChI=1S/C13H14ClN3O/c14-13-15-7-11-9(5-6-18)8-17(12(11)16-13)10-3-1-2-4-10/h6-8,10H,1-5H2
InChIKeyBNLMXZDKHGHEQK-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde?
The IUPAC name of 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde (CID 87632853) is 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde.
What is the SMILES notation for 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde?
The canonical SMILES for 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde is O=CCc1cn(C2CCCC2)c2nc(Cl)ncc12.
What is the InChIKey of 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde?
The InChIKey is BNLMXZDKHGHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-13-15-7-11-9(5-6-18)8-17(12(11)16-13)10-3-1-2-4-10/h6-8,10H,1-5H2.
What are the key properties of 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde?
2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde has a molecular weight of 263.73 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)acetaldehyde is sourced from PubChem (CID 87632853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).