3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde

C19H13ClN4O — CID 86676489

IUPAC3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1
InChIInChI=1S/C19H13ClN4O/c20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19/h1-11H,(H2,21,22,23)
InChIKeyOQUQSQIAKNKULR-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.14
Rot. Bonds3

About 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde

3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde (PubChem CID 86676489) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde.

Molecular Properties

Compound Name3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde
PubChem CID86676489
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1
InChIInChI=1S/C19H13ClN4O/c20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19/h1-11H,(H2,21,22,23)
InChIKeyOQUQSQIAKNKULR-UHFFFAOYSA-N
XLogP4.14
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde?
The IUPAC name of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde (CID 86676489) is 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde.
What is the SMILES notation for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde?
The canonical SMILES for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde is Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1.
What is the InChIKey of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde?
The InChIKey is OQUQSQIAKNKULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O/c20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19/h1-11H,(H2,21,22,23).
What are the key properties of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde?
3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde has a molecular weight of 348.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde is sourced from PubChem (CID 86676489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).