1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide

C21H19F2N5O3S — CID 143415029

IUPAC1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ccccc1-c1[nH]nc2nc(Oc3ccc(F)cc3F)nc(CS(=O)(=O)N(C)C)c12
InChIInChI=1S/C21H19F2N5O3S/c1-12-6-4-5-7-14(12)19-18-16(11-32(29,30)28(2)3)24-21(25-20(18)27-26-19)31-17-9-8-13(22)10-15(17)23/h4-10H,11H2,1-3H3,(H,24,25,26,27)
InChIKeyBHLVCFPIMOJAIK-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.79
Rot. Bonds6

About 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide

1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 143415029) has the molecular formula C21H19F2N5O3S and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
PubChem CID143415029
Molecular FormulaC21H19F2N5O3S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ccccc1-c1[nH]nc2nc(Oc3ccc(F)cc3F)nc(CS(=O)(=O)N(C)C)c12
InChIInChI=1S/C21H19F2N5O3S/c1-12-6-4-5-7-14(12)19-18-16(11-32(29,30)28(2)3)24-21(25-20(18)27-26-19)31-17-9-8-13(22)10-15(17)23/h4-10H,11H2,1-3H3,(H,24,25,26,27)
InChIKeyBHLVCFPIMOJAIK-UHFFFAOYSA-N
XLogP3.79
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide 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

3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
CID 59813002
N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 59812835
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 87736492
(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 59812869
(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid
CID 59812885
2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol
CID 69214693
6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol
CID 69212680
(2S)-1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol;3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2,4-difluorophenolate
CID 159247156
6-(2,4-difluorophenoxy)-3-methyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;ethane
CID 143098687
6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane
CID 143415053
6-(2,4-difluorophenoxy)-3-(2-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine
CID 59834415
5-chloro-3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-b]pyrazine
CID 59812813

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide (CID 143415029) is 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide is Cc1ccccc1-c1[nH]nc2nc(Oc3ccc(F)cc3F)nc(CS(=O)(=O)N(C)C)c12.
What is the InChIKey of 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is BHLVCFPIMOJAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3S/c1-12-6-4-5-7-14(12)19-18-16(11-32(29,30)28(2)3)24-21(25-20(18)27-26-19)31-17-9-8-13(22)10-15(17)23/h4-10H,11H2,1-3H3,(H,24,25,26,27).
What are the key properties of 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide?
1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 459.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 143415029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).