2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C20H20FN7O4S — CID 169156045

IUPAC2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Oc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIInChI=1S/C20H20FN7O4S/c1-11-7-16(27-26-11)23-19-18(31-3)17(12-9-22-28(2)10-12)24-20(25-19)32-15-6-5-13(8-14(15)21)33(4,29)30/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChIKeyPMUMBHABNSXUIM-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.00
Rot. Bonds7

About 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 169156045) has the molecular formula C20H20FN7O4S and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID169156045
Molecular FormulaC20H20FN7O4S
Molecular Weight473.49 g/mol
Exact Mass473.13
IUPAC Name2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Oc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIInChI=1S/C20H20FN7O4S/c1-11-7-16(27-26-11)23-19-18(31-3)17(12-9-22-28(2)10-12)24-20(25-19)32-15-6-5-13(8-14(15)21)33(4,29)30/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChIKeyPMUMBHABNSXUIM-UHFFFAOYSA-N
XLogP3.00
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 169156045) is 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Oc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is PMUMBHABNSXUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O4S/c1-11-7-16(27-26-11)23-19-18(31-3)17(12-9-22-28(2)10-12)24-20(25-19)32-15-6-5-13(8-14(15)21)33(4,29)30/h5-10H,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 473.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 169156045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).