N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide

C18H13ClFN5O3S — CID 166889385

IUPACN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C18H13ClFN5O3S/c1-28-14-5-4-13(19)8-15(14)29(26,27)25-17-16(20)12(6-7-22-17)3-2-11-9-23-18(21)24-10-11/h4-10H,1H3,(H,22,25)(H2,21,23,24)
InChIKeyYGJWHEHQVTXEMF-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.46
Rot. Bonds4

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

N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide (PubChem CID 166889385) has the molecular formula C18H13ClFN5O3S and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide
PubChem CID166889385
Molecular FormulaC18H13ClFN5O3S
Molecular Weight433.85 g/mol
Exact Mass433.04
IUPAC NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C18H13ClFN5O3S/c1-28-14-5-4-13(19)8-15(14)29(26,27)25-17-16(20)12(6-7-22-17)3-2-11-9-23-18(21)24-10-11/h4-10H,1H3,(H,22,25)(H2,21,23,24)
InChIKeyYGJWHEHQVTXEMF-UHFFFAOYSA-N
XLogP2.46
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide (CID 166889385) is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2)c1F.
What is the InChIKey of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide?
The InChIKey is YGJWHEHQVTXEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O3S/c1-28-14-5-4-13(19)8-15(14)29(26,27)25-17-16(20)12(6-7-22-17)3-2-11-9-23-18(21)24-10-11/h4-10H,1H3,(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]-5-chloro-2-methoxybenzenesulfonamide?
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide has a molecular weight of 433.85 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 166889385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).