4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde

C13H9ClN4O — CID 90071787

IUPAC4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
SMILESNc1nc(Cl)c2cc(-c3ccc(C=O)cc3)[nH]c2n1
InChIInChI=1S/C13H9ClN4O/c14-11-9-5-10(16-12(9)18-13(15)17-11)8-3-1-7(6-19)2-4-8/h1-6H,(H3,15,16,17,18)
InChIKeyKARDXOCYZPMGPF-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.67
Rot. Bonds2

About 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde

4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde (PubChem CID 90071787) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
PubChem CID90071787
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
SMILESNc1nc(Cl)c2cc(-c3ccc(C=O)cc3)[nH]c2n1
InChIInChI=1S/C13H9ClN4O/c14-11-9-5-10(16-12(9)18-13(15)17-11)8-3-1-7(6-19)2-4-8/h1-6H,(H3,15,16,17,18)
InChIKeyKARDXOCYZPMGPF-UHFFFAOYSA-N
XLogP2.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
The IUPAC name of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde (CID 90071787) is 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde.
What is the SMILES notation for 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
The canonical SMILES for 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde is Nc1nc(Cl)c2cc(-c3ccc(C=O)cc3)[nH]c2n1.
What is the InChIKey of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
The InChIKey is KARDXOCYZPMGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-11-9-5-10(16-12(9)18-13(15)17-11)8-3-1-7(6-19)2-4-8/h1-6H,(H3,15,16,17,18).
What are the key properties of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde has a molecular weight of 272.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde is sourced from PubChem (CID 90071787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).