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

C23H23ClF3N7O2S — CID 164581066

IUPAC5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-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(NCC(F)(F)CN(C)C)c12
InChIInChI=1S/C23H23ClF3N7O2S/c1-13-19-21(28-11-23(26,27)12-34(2)3)29-20(30-22(19)32-31-13)14-4-7-16(8-5-14)33-37(35,36)18-10-15(24)6-9-17(18)25/h4-10,33H,11-12H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyFAQZDNHUPSKJEB-UHFFFAOYSA-N
MW554.00 g/mol
LogP4.53
Rot. Bonds9

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

5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 164581066) has the molecular formula C23H23ClF3N7O2S and a molecular weight of 554.00 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID164581066
Molecular FormulaC23H23ClF3N7O2S
Molecular Weight554.00 g/mol
Exact Mass553.13
IUPAC Name5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-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(NCC(F)(F)CN(C)C)c12
InChIInChI=1S/C23H23ClF3N7O2S/c1-13-19-21(28-11-23(26,27)12-34(2)3)29-20(30-22(19)32-31-13)14-4-7-16(8-5-14)33-37(35,36)18-10-15(24)6-9-17(18)25/h4-10,33H,11-12H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyFAQZDNHUPSKJEB-UHFFFAOYSA-N
XLogP4.53
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.00
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580783
5-chloro-N-[4-[4-[3-(dimethylamino)propoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580925
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
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 170721849
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]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-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 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) is 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-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(NCC(F)(F)CN(C)C)c12.
What is the InChIKey of 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is FAQZDNHUPSKJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O2S/c1-13-19-21(28-11-23(26,27)12-34(2)3)29-20(30-22(19)32-31-13)14-4-7-16(8-5-14)33-37(35,36)18-10-15(24)6-9-17(18)25/h4-10,33H,11-12H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 554.00 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-[[3-(dimethylamino)-2,2-difluoropropyl]amino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164581066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).