4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine

C13H12BrN5 — CID 25164971

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine
SMILESCCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C13H12BrN5/c1-2-8-4-11(19-13(15)18-8)10-6-17-12-9(10)3-7(14)5-16-12/h3-6H,2H2,1H3,(H,16,17)(H2,15,18,19)
InChIKeyAPHLCEJVKPFNDR-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.93
Rot. Bonds2

About 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine (PubChem CID 25164971) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine
PubChem CID25164971
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine
SMILESCCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C13H12BrN5/c1-2-8-4-11(19-13(15)18-8)10-6-17-12-9(10)3-7(14)5-16-12/h3-6H,2H2,1H3,(H,16,17)(H2,15,18,19)
InChIKeyAPHLCEJVKPFNDR-UHFFFAOYSA-N
XLogP2.93
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine 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-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine (CID 25164971) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine is CCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine?
The InChIKey is APHLCEJVKPFNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-2-8-4-11(19-13(15)18-8)10-6-17-12-9(10)3-7(14)5-16-12/h3-6H,2H2,1H3,(H,16,17)(H2,15,18,19).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine has a molecular weight of 318.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine is sourced from PubChem (CID 25164971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).