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

C17H12ClFN6O3S — CID 166889174

IUPACN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C17H12ClFN6O3S/c1-28-16-13(6-12(18)9-22-16)29(26,27)25-15-14(19)11(4-5-21-15)3-2-10-7-23-17(20)24-8-10/h4-9H,1H3,(H,21,25)(H2,20,23,24)
InChIKeyZHEOLZYPHNHWHG-UHFFFAOYSA-N
MW434.84 g/mol
LogP1.85
Rot. Bonds4

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

N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 166889174) has the molecular formula C17H12ClFN6O3S and a molecular weight of 434.84 g/mol. Its IUPAC name is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID166889174
Molecular FormulaC17H12ClFN6O3S
Molecular Weight434.84 g/mol
Exact Mass434.04
IUPAC NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C17H12ClFN6O3S/c1-28-16-13(6-12(18)9-22-16)29(26,27)25-15-14(19)11(4-5-21-15)3-2-10-7-23-17(20)24-8-10/h4-9H,1H3,(H,21,25)(H2,20,23,24)
InChIKeyZHEOLZYPHNHWHG-UHFFFAOYSA-N
XLogP1.85
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 166889174) is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(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-methoxypyridine-3-sulfonamide?
The InChIKey is ZHEOLZYPHNHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O3S/c1-28-16-13(6-12(18)9-22-16)29(26,27)25-15-14(19)11(4-5-21-15)3-2-10-7-23-17(20)24-8-10/h4-9H,1H3,(H,21,25)(H2,20,23,24).
What are the key properties of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 434.84 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).