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Gefapixant

C14H19N5O4S — CID 24764487

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
InChIInChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKeyHLWURFKMDLAKOD-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.21
Rot. Bonds5

About Gefapixant

Gefapixant (PubChem CID 24764487) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameGefapixant
PubChem CID24764487
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
InChIInChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKeyHLWURFKMDLAKOD-UHFFFAOYSA-N
XLogP1.21
TPSA156.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 15953802
N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methyl-benzenesulfonamide
CID 5271334
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-4-amine
CID 44573245
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 44573247
2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573287
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
CID 44573289
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 44573398
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 44573400
5-(4-Methoxy-5-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573603
5-(5-Ethyl-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 44573604

Frequently Asked Questions

What is the IUPAC name of Gefapixant?
The IUPAC name of Gefapixant (CID 24764487) is 5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for Gefapixant?
The canonical SMILES for Gefapixant is COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O.
What is the InChIKey of Gefapixant?
The InChIKey is HLWURFKMDLAKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19).
What are the key properties of Gefapixant?
Gefapixant has a molecular weight of 353.40 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Gefapixant is sourced from PubChem (CID 24764487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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