5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine

C17H17ClF2N6O2S — CID 90023133

IUPAC5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C17H17ClF2N6O2S/c1-29(27,28)13-4-2-3-11(5-13)6-21-16-14(18)8-22-17(25-16)24-12-7-23-26(9-12)10-15(19)20/h2-5,7-9,15H,6,10H2,1H3,(H2,21,22,24,25)
InChIKeyPGMJIHUZKIMBBN-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.35
Rot. Bonds8

About 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine

5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 90023133) has the molecular formula C17H17ClF2N6O2S and a molecular weight of 442.88 g/mol. Its IUPAC name is 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID90023133
Molecular FormulaC17H17ClF2N6O2S
Molecular Weight442.88 g/mol
Exact Mass442.08
IUPAC Name5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C17H17ClF2N6O2S/c1-29(27,28)13-4-2-3-11(5-13)6-21-16-14(18)8-22-17(25-16)24-12-7-23-26(9-12)10-15(19)20/h2-5,7-9,15H,6,10H2,1H3,(H2,21,22,24,25)
InChIKeyPGMJIHUZKIMBBN-UHFFFAOYSA-N
XLogP3.35
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine 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

2-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 90024337
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
1-[4-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 90022775
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
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
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide
CID 90024212
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 123545910
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 118155241
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine (CID 90023133) is 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PGMJIHUZKIMBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O2S/c1-29(27,28)13-4-2-3-11(5-13)6-21-16-14(18)8-22-17(25-16)24-12-7-23-26(9-12)10-15(19)20/h2-5,7-9,15H,6,10H2,1H3,(H2,21,22,24,25).
What are the key properties of 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 442.88 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90023133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).