2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde

C14H9ClFN3O — CID 88854123

IUPAC2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
SMILESCc1c[nH]c2nc(-c3ccc(Cl)c(F)c3)nc(C=O)c12
InChIInChI=1S/C14H9ClFN3O/c1-7-5-17-14-12(7)11(6-20)18-13(19-14)8-2-3-9(15)10(16)4-8/h2-6H,1H3,(H,17,18,19)
InChIKeySRQKWKKIIKZPBV-UHFFFAOYSA-N
MW289.70 g/mol
LogP3.54
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde

2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde (PubChem CID 88854123) has the molecular formula C14H9ClFN3O and a molecular weight of 289.70 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
PubChem CID88854123
Molecular FormulaC14H9ClFN3O
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
SMILESCc1c[nH]c2nc(-c3ccc(Cl)c(F)c3)nc(C=O)c12
InChIInChI=1S/C14H9ClFN3O/c1-7-5-17-14-12(7)11(6-20)18-13(19-14)8-2-3-9(15)10(16)4-8/h2-6H,1H3,(H,17,18,19)
InChIKeySRQKWKKIIKZPBV-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde 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 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde (CID 88854123) is 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde is Cc1c[nH]c2nc(-c3ccc(Cl)c(F)c3)nc(C=O)c12.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
The InChIKey is SRQKWKKIIKZPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O/c1-7-5-17-14-12(7)11(6-20)18-13(19-14)8-2-3-9(15)10(16)4-8/h2-6H,1H3,(H,17,18,19).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde has a molecular weight of 289.70 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 88854123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).