4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C21H24FN7O3S — CID 19145323

IUPAC4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3F)c2N)cc1
InChIInChI=1S/C21H24FN7O3S/c1-3-29(4-2)33(31,32)15-11-9-14(10-12-15)26-19-18(23)20(25-13-24-19)27-28-21(30)16-7-5-6-8-17(16)22/h5-13H,3-4,23H2,1-2H3,(H,28,30)(H2,24,25,26,27)
InChIKeyQGXFXRYLMUMODC-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.73
Rot. Bonds9

About 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19145323) has the molecular formula C21H24FN7O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19145323
Molecular FormulaC21H24FN7O3S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3F)c2N)cc1
InChIInChI=1S/C21H24FN7O3S/c1-3-29(4-2)33(31,32)15-11-9-14(10-12-15)26-19-18(23)20(25-13-24-19)27-28-21(30)16-7-5-6-8-17(16)22/h5-13H,3-4,23H2,1-2H3,(H,28,30)(H2,24,25,26,27)
InChIKeyQGXFXRYLMUMODC-UHFFFAOYSA-N
XLogP2.73
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145319
4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145329
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842
N'-[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22547285
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
N'-[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22545221
N'-[5-amino-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22540559
N'-[5-amino-6-(2-fluoroanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19145189

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19145323) is 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3F)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is QGXFXRYLMUMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3S/c1-3-29(4-2)33(31,32)15-11-9-14(10-12-15)26-19-18(23)20(25-13-24-19)27-28-21(30)16-7-5-6-8-17(16)22/h5-13H,3-4,23H2,1-2H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 473.53 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19145323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).