bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

C23H25BrFN5O2 — CID 172591420

IUPACbromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESCCBr.O=CN1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1
InChIInChI=1S/C21H20FN5O2.C2H5Br/c22-18-12-24-21(25-16-6-9-27(13-28)10-7-16)26-19(18)15-4-1-3-14(11-15)17-5-2-8-23-20(17)29;1-2-3/h1-5,8,11-13,16H,6-7,9-10H2,(H,23,29)(H,24,25,26);2H2,1H3
InChIKeyWJLNWKFPSNAECZ-UHFFFAOYSA-N
MW502.39 g/mol
LogP4.07
Rot. Bonds5

About bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (PubChem CID 172591420) has the molecular formula C23H25BrFN5O2 and a molecular weight of 502.39 g/mol. Its IUPAC name is bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Namebromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
PubChem CID172591420
Molecular FormulaC23H25BrFN5O2
Molecular Weight502.39 g/mol
Exact Mass501.12
IUPAC Namebromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESCCBr.O=CN1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1
InChIInChI=1S/C21H20FN5O2.C2H5Br/c22-18-12-24-21(25-16-6-9-27(13-28)10-7-16)26-19(18)15-4-1-3-14(11-15)17-5-2-8-23-20(17)29;1-2-3/h1-5,8,11-13,16H,6-7,9-10H2,(H,23,29)(H,24,25,26);2H2,1H3
InChIKeyWJLNWKFPSNAECZ-UHFFFAOYSA-N
XLogP4.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-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 bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (CID 172591420) is bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is CCBr.O=CN1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1.
What is the InChIKey of bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is WJLNWKFPSNAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2.C2H5Br/c22-18-12-24-21(25-16-6-9-27(13-28)10-7-16)26-19(18)15-4-1-3-14(11-15)17-5-2-8-23-20(17)29;1-2-3/h1-5,8,11-13,16H,6-7,9-10H2,(H,23,29)(H,24,25,26);2H2,1H3.
What are the key properties of bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 502.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 172591420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).