3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide

C20H19FN6O2S — CID 162198011

IUPAC3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Cc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c1
InChIInChI=1S/C20H19FN6O2S/c1-27(2)30(28,29)15-5-3-4-13(10-15)11-19-22-9-8-18(23-19)24-20-16-12-14(21)6-7-17(16)25-26-20/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyWPXSBACTAUWQIA-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.08
Rot. Bonds6

About 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 162198011) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID162198011
Molecular FormulaC20H19FN6O2S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Cc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c1
InChIInChI=1S/C20H19FN6O2S/c1-27(2)30(28,29)15-5-3-4-13(10-15)11-19-22-9-8-18(23-19)24-20-16-12-14(21)6-7-17(16)25-26-20/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyWPXSBACTAUWQIA-UHFFFAOYSA-N
XLogP3.08
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 162198011) is 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Cc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c1.
What is the InChIKey of 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WPXSBACTAUWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c1-27(2)30(28,29)15-5-3-4-13(10-15)11-19-22-9-8-18(23-19)24-20-16-12-14(21)6-7-17(16)25-26-20/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 426.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 162198011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).