4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine

C22H23FN6O3S — CID 10298887

IUPAC4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1ccc2c(C)[nH]nc2c1)c1nc(Nc2cc(S(C)(=O)=O)ccc2OC)ncc1F
InChIInChI=1S/C22H23FN6O3S/c1-5-29(14-6-8-16-13(2)27-28-18(16)10-14)21-17(23)12-24-22(26-21)25-19-11-15(33(4,30)31)7-9-20(19)32-3/h6-12H,5H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyXSXYPUFFZLBIAR-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.11
Rot. Bonds7

About 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine

4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 10298887) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
PubChem CID10298887
Molecular FormulaC22H23FN6O3S
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC Name4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1ccc2c(C)[nH]nc2c1)c1nc(Nc2cc(S(C)(=O)=O)ccc2OC)ncc1F
InChIInChI=1S/C22H23FN6O3S/c1-5-29(14-6-8-16-13(2)27-28-18(16)10-14)21-17(23)12-24-22(26-21)25-19-11-15(33(4,30)31)7-9-20(19)32-3/h6-12H,5H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyXSXYPUFFZLBIAR-UHFFFAOYSA-N
XLogP4.11
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (CID 10298887) is 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is CCN(c1ccc2c(C)[nH]nc2c1)c1nc(Nc2cc(S(C)(=O)=O)ccc2OC)ncc1F.
What is the InChIKey of 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is XSXYPUFFZLBIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-5-29(14-6-8-16-13(2)27-28-18(16)10-14)21-17(23)12-24-22(26-21)25-19-11-15(33(4,30)31)7-9-20(19)32-3/h6-12H,5H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 470.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10298887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).