N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride

C22H23ClF3N7O2S — CID 170721849

IUPACN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)nc(NCCN(C)C)c12.Cl
InChIInChI=1S/C22H22F3N7O2S.ClH/c1-12-19-21(26-8-9-32(2)3)27-20(28-22(19)30-29-12)13-4-7-17(16(25)10-13)31-35(33,34)18-11-14(23)5-6-15(18)24;/h4-7,10-11,31H,8-9H2,1-3H3,(H2,26,27,28,29,30);1H
InChIKeyWEJYIFKLPUCVEH-UHFFFAOYSA-N
MW541.99 g/mol
LogP3.94
Rot. Bonds8

About N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride

N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride (PubChem CID 170721849) has the molecular formula C22H23ClF3N7O2S and a molecular weight of 541.99 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
PubChem CID170721849
Molecular FormulaC22H23ClF3N7O2S
Molecular Weight541.99 g/mol
Exact Mass541.13
IUPAC NameN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)nc(NCCN(C)C)c12.Cl
InChIInChI=1S/C22H22F3N7O2S.ClH/c1-12-19-21(26-8-9-32(2)3)27-20(28-22(19)30-29-12)13-4-7-17(16(25)10-13)31-35(33,34)18-11-14(23)5-6-15(18)24;/h4-7,10-11,31H,8-9H2,1-3H3,(H2,26,27,28,29,30);1H
InChIKeyWEJYIFKLPUCVEH-UHFFFAOYSA-N
XLogP3.94
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

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-N-[5-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazin-2-yl]-2-fluorobenzenesulfonamide
CID 164580854
N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide
CID 164581003
2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164581141
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
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
CID 164581022
5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580783
N-[2-chloro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
CID 164581105
5-chloro-N-[4-[4-[3-(dimethylamino)propoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580925
N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 164580934
N',N'-dimethyl-N-[3-methyl-6-[4-(pyrimidin-2-ylsulfanylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 170724938
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride (CID 170721849) is N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)nc(NCCN(C)C)c12.Cl.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?
The InChIKey is WEJYIFKLPUCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S.ClH/c1-12-19-21(26-8-9-32(2)3)27-20(28-22(19)30-29-12)13-4-7-17(16(25)10-13)31-35(33,34)18-11-14(23)5-6-15(18)24;/h4-7,10-11,31H,8-9H2,1-3H3,(H2,26,27,28,29,30);1H.
What are the key properties of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride has a molecular weight of 541.99 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 170721849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).