3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide

C20H15F2N5O4S — CID 138676204

IUPAC3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C20H15F2N5O4S/c1-31-16-7-3-12(19(23)28)8-17(16)32(29,30)27-15-6-5-14(21)13(18(15)22)4-2-11-9-25-20(24)26-10-11/h3,5-10,27H,1H3,(H2,23,28)(H2,24,25,26)
InChIKeyGVWPMMFOFLXBGJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP1.65
Rot. Bonds5

About 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide

3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide (PubChem CID 138676204) has the molecular formula C20H15F2N5O4S and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
PubChem CID138676204
Molecular FormulaC20H15F2N5O4S
Molecular Weight459.43 g/mol
Exact Mass459.08
IUPAC Name3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
InChIInChI=1S/C20H15F2N5O4S/c1-31-16-7-3-12(19(23)28)8-17(16)32(29,30)27-15-6-5-14(21)13(18(15)22)4-2-11-9-25-20(24)26-10-11/h3,5-10,27H,1H3,(H2,23,28)(H2,24,25,26)
InChIKeyGVWPMMFOFLXBGJ-UHFFFAOYSA-N
XLogP1.65
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate
CID 138675882
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
CID 138700253
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-methylpyridine-3-sulfonamide
CID 138675697
3-[(4-bromophenyl)sulfamoyl]-4-methoxybenzamide
CID 166186504
5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675714
4-methoxy-3-[(2-methylsulfonylphenyl)sulfonylamino]benzamide
CID 55901057
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
CID 138675716

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide?
The IUPAC name of 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide (CID 138676204) is 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide.
What is the SMILES notation for 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide?
The canonical SMILES for 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F.
What is the InChIKey of 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide?
The InChIKey is GVWPMMFOFLXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O4S/c1-31-16-7-3-12(19(23)28)8-17(16)32(29,30)27-15-6-5-14(21)13(18(15)22)4-2-11-9-25-20(24)26-10-11/h3,5-10,27H,1H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide?
3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide has a molecular weight of 459.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-4-methoxybenzamide is sourced from PubChem (CID 138676204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).