N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide

C17H10Cl2FN5O2S — CID 166889387

IUPACN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide
SMILESNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cn1
InChIInChI=1S/C17H10Cl2FN5O2S/c18-12-3-4-13(19)14(7-12)28(26,27)25-16-15(20)11(5-6-22-16)2-1-10-8-23-17(21)24-9-10/h3-9H,(H,22,25)(H2,21,23,24)
InChIKeyOAXWNZNVFLODHR-UHFFFAOYSA-N
MW438.27 g/mol
LogP3.10
Rot. Bonds3

About N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide

N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 166889387) has the molecular formula C17H10Cl2FN5O2S and a molecular weight of 438.27 g/mol. Its IUPAC name is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide
PubChem CID166889387
Molecular FormulaC17H10Cl2FN5O2S
Molecular Weight438.27 g/mol
Exact Mass436.99
IUPAC NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide
SMILESNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cn1
InChIInChI=1S/C17H10Cl2FN5O2S/c18-12-3-4-13(19)14(7-12)28(26,27)25-16-15(20)11(5-6-22-16)2-1-10-8-23-17(21)24-9-10/h3-9H,(H,22,25)(H2,21,23,24)
InChIKeyOAXWNZNVFLODHR-UHFFFAOYSA-N
XLogP3.10
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichloro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 1320416
US20230271939, Example 14
CID 166889386
US20230271939, Example 16
CID 168678333
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 2800741
2-chloro-N'-(4-pyridin-3-ylpyrimidin-2-yl)benzenesulfonohydrazide
CID 2824448
1,4-Dichloro-2-((4-(2-pyridyl)piperazinyl)sulfonyl)benzene
CID 4595179
5-(3-chloro-4-fluorobenzenesulfon-amidomethyl)-N-(pyridin-3-ylmethyl)pyrimidine-2-carboxamide
CID 117977839
2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino)pyrimidin-5-yl)vinyl)-6-methylpyridin-2-yl)-4-fluorobenzenesulfonamide
CID 146671934
2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino)pyrimidin-5-yl)vinyl)-6-methylpyridin-2-yl)-3-fluorobenzenesulfonamide
CID 146671935
2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino)pyrimidin-5-yl)vinyl)pyridin-2-yl)-4-fluorobenzenesulfonamide
CID 146671976
N-(5-((E)-2-(2-(((1r,4r)-4-aminocyclohexyl)amino)pyrimidin-5-yl)vinyl)-3-fluoro-6-methylpyridin-2-yl)-2-chlorobenzenesulfonamide
CID 146671977
2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl) amino)pyrimidin-5-yl)vinyl)-3-fluoro-6-methylpyridin-2-yl)benzenesulfonamide
CID 147640242

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide (CID 166889387) is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide is Nc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2F)cn1.
What is the InChIKey of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is OAXWNZNVFLODHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN5O2S/c18-12-3-4-13(19)14(7-12)28(26,27)25-16-15(20)11(5-6-22-16)2-1-10-8-23-17(21)24-9-10/h3-9H,(H,22,25)(H2,21,23,24).
What are the key properties of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide?
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 438.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 166889387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).