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

C18H18BrClN4 — CID 87191704

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncc(Br)cc23)cc(NC2CCCCC2)n1
InChIInChI=1S/C18H18BrClN4/c19-12-8-14-15(10-22-18(14)21-9-12)11-6-16(20)24-17(7-11)23-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,22)(H,23,24)
InChIKeyRYVVIXYXRNFWMF-UHFFFAOYSA-N
MW405.73 g/mol
LogP5.79
Rot. Bonds3

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

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 87191704) has the molecular formula C18H18BrClN4 and a molecular weight of 405.73 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine
PubChem CID87191704
Molecular FormulaC18H18BrClN4
Molecular Weight405.73 g/mol
Exact Mass404.04
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncc(Br)cc23)cc(NC2CCCCC2)n1
InChIInChI=1S/C18H18BrClN4/c19-12-8-14-15(10-22-18(14)21-9-12)11-6-16(20)24-17(7-11)23-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,22)(H,23,24)
InChIKeyRYVVIXYXRNFWMF-UHFFFAOYSA-N
XLogP5.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.73
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-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-chloro-N-cyclohexylpyridin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine (CID 87191704) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine is Clc1cc(-c2c[nH]c3ncc(Br)cc23)cc(NC2CCCCC2)n1.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine?
The InChIKey is RYVVIXYXRNFWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN4/c19-12-8-14-15(10-22-18(14)21-9-12)11-6-16(20)24-17(7-11)23-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,22)(H,23,24).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 405.73 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 87191704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).