N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide

C22H14F3N7O2S — CID 71570866

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(F)cc1
InChIInChI=1S/C22H14F3N7O2S/c23-12-3-5-13(6-4-12)35(33,34)32-16-8-7-15(24)19(17(16)25)31-21-14(2-1-9-26-21)18-20-22(29-10-27-18)30-11-28-20/h1-11,32H,(H,26,31)(H,27,28,29,30)
InChIKeyHWTHWPBGOLUDQA-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.38
Rot. Bonds6

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 71570866) has the molecular formula C22H14F3N7O2S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide
PubChem CID71570866
Molecular FormulaC22H14F3N7O2S
Molecular Weight497.46 g/mol
Exact Mass497.09
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(F)cc1
InChIInChI=1S/C22H14F3N7O2S/c23-12-3-5-13(6-4-12)35(33,34)32-16-8-7-15(24)19(17(16)25)31-21-14(2-1-9-26-21)18-20-22(29-10-27-18)30-11-28-20/h1-11,32H,(H,26,31)(H,27,28,29,30)
InChIKeyHWTHWPBGOLUDQA-UHFFFAOYSA-N
XLogP4.38
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

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CID 60152613
DB-02197
CID 5288527
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
6-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538774
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3e
CID 6539028
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
CDK2 inhibitor 73
CID 123132899
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide (CID 71570866) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is HWTHWPBGOLUDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N7O2S/c23-12-3-5-13(6-4-12)35(33,34)32-16-8-7-15(24)19(17(16)25)31-21-14(2-1-9-26-21)18-20-22(29-10-27-18)30-11-28-20/h1-11,32H,(H,26,31)(H,27,28,29,30).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 497.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 71570866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).