N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C18H13ClFN5O3S — CID 138676207

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C18H13ClFN5O3S/c1-28-17-15(7-13(19)10-22-17)29(26,27)25-14-4-2-3-12(16(14)20)6-5-11-8-23-18(21)24-9-11/h2-4,7-10,25H,1H3,(H2,21,23,24)
InChIKeyKNLCRVWBKPPNBC-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.46
Rot. Bonds4

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

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 138676207) has the molecular formula C18H13ClFN5O3S and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID138676207
Molecular FormulaC18H13ClFN5O3S
Molecular Weight433.85 g/mol
Exact Mass433.04
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C18H13ClFN5O3S/c1-28-17-15(7-13(19)10-22-17)29(26,27)25-14-4-2-3-12(16(14)20)6-5-11-8-23-18(21)24-9-11/h2-4,7-10,25H,1H3,(H2,21,23,24)
InChIKeyKNLCRVWBKPPNBC-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-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 138676207) is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1F.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is KNLCRVWBKPPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O3S/c1-28-17-15(7-13(19)10-22-17)29(26,27)25-14-4-2-3-12(16(14)20)6-5-11-8-23-18(21)24-9-11/h2-4,7-10,25H,1H3,(H2,21,23,24).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide 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-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 138676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).