2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

C18H20ClF2N7O2S — CID 90024337

IUPAC2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1Cl
InChIInChI=1S/C18H20ClF2N7O2S/c1-27(2)31(29,30)15-6-4-3-5-12(15)7-22-17-14(19)9-23-18(26-17)25-13-8-24-28(10-13)11-16(20)21/h3-6,8-10,16H,7,11H2,1-2H3,(H2,22,23,25,26)
InChIKeyNWPSBLIZHWHVBM-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.20
Rot. Bonds9

About 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 90024337) has the molecular formula C18H20ClF2N7O2S and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID90024337
Molecular FormulaC18H20ClF2N7O2S
Molecular Weight471.92 g/mol
Exact Mass471.11
IUPAC Name2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1Cl
InChIInChI=1S/C18H20ClF2N7O2S/c1-27(2)31(29,30)15-6-4-3-5-12(15)7-22-17-14(19)9-23-18(26-17)25-13-8-24-28(10-13)11-16(20)21/h3-6,8-10,16H,7,11H2,1-2H3,(H2,22,23,25,26)
InChIKeyNWPSBLIZHWHVBM-UHFFFAOYSA-N
XLogP3.20
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide 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-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 90022775
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 118155241
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 169085861
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
1-(2,2-difluoroethyl)-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 25247606
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-methylpyrimidin-2-amine
CID 133304650
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90023649

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (CID 90024337) is 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1Cl.
What is the InChIKey of 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NWPSBLIZHWHVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N7O2S/c1-27(2)31(29,30)15-6-4-3-5-12(15)7-22-17-14(19)9-23-18(26-17)25-13-8-24-28(10-13)11-16(20)21/h3-6,8-10,16H,7,11H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 471.92 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90024337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).