5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

C23H25ClFN7O2S — CID 164580783

IUPAC5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(N(C)CCN(C)C)c12
InChIInChI=1S/C23H25ClFN7O2S/c1-14-20-22(29-28-14)26-21(27-23(20)32(4)12-11-31(2)3)15-5-8-17(9-6-15)30-35(33,34)19-13-16(24)7-10-18(19)25/h5-10,13,30H,11-12H2,1-4H3,(H,26,27,28,29)
InChIKeyNFUHGAWRLAKHDL-UHFFFAOYSA-N
MW518.02 g/mol
LogP3.92
Rot. Bonds8

About 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 164580783) has the molecular formula C23H25ClFN7O2S and a molecular weight of 518.02 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID164580783
Molecular FormulaC23H25ClFN7O2S
Molecular Weight518.02 g/mol
Exact Mass517.15
IUPAC Name5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(N(C)CCN(C)C)c12
InChIInChI=1S/C23H25ClFN7O2S/c1-14-20-22(29-28-14)26-21(27-23(20)32(4)12-11-31(2)3)15-5-8-17(9-6-15)30-35(33,34)19-13-16(24)7-10-18(19)25/h5-10,13,30H,11-12H2,1-4H3,(H,26,27,28,29)
InChIKeyNFUHGAWRLAKHDL-UHFFFAOYSA-N
XLogP3.92
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[4-[4-[3-(dimethylamino)propoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580925
5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164581066
3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide
CID 166626705
5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164581043
5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164581008
5-chloro-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide
CID 164580854
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580869
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 170721849
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
CID 164581022
ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 86268370
2,5-difluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 86268989

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (CID 164580783) is 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(N(C)CCN(C)C)c12.
What is the InChIKey of 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is NFUHGAWRLAKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O2S/c1-14-20-22(29-28-14)26-21(27-23(20)32(4)12-11-31(2)3)15-5-8-17(9-6-15)30-35(33,34)19-13-16(24)7-10-18(19)25/h5-10,13,30H,11-12H2,1-4H3,(H,26,27,28,29).
What are the key properties of 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 518.02 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164580783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).