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

C25H28FN7O5S — CID 172557726

IUPAC2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)n(C3CCCCO3)n2)nc(Oc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIInChI=1S/C25H28FN7O5S/c1-15-11-20(31-33(15)21-7-5-6-10-37-21)28-24-23(36-3)22(16-13-27-32(2)14-16)29-25(30-24)38-19-9-8-17(12-18(19)26)39(4,34)35/h8-9,11-14,21H,5-7,10H2,1-4H3,(H,28,29,30,31)
InChIKeyHTEFPFINQKTKFA-UHFFFAOYSA-N
MW557.61 g/mol
LogP4.17
Rot. Bonds8

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

2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 172557726) has the molecular formula C25H28FN7O5S and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID172557726
Molecular FormulaC25H28FN7O5S
Molecular Weight557.61 g/mol
Exact Mass557.19
IUPAC Name2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)n(C3CCCCO3)n2)nc(Oc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIInChI=1S/C25H28FN7O5S/c1-15-11-20(31-33(15)21-7-5-6-10-37-21)28-24-23(36-3)22(16-13-27-32(2)14-16)29-25(30-24)38-19-9-8-17(12-18(19)26)39(4,34)35/h8-9,11-14,21H,5-7,10H2,1-4H3,(H,28,29,30,31)
InChIKeyHTEFPFINQKTKFA-UHFFFAOYSA-N
XLogP4.17
TPSA135.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 172557726) is 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)n(C3CCCCO3)n2)nc(Oc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is HTEFPFINQKTKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O5S/c1-15-11-20(31-33(15)21-7-5-6-10-37-21)28-24-23(36-3)22(16-13-27-32(2)14-16)29-25(30-24)38-19-9-8-17(12-18(19)26)39(4,34)35/h8-9,11-14,21H,5-7,10H2,1-4H3,(H,28,29,30,31).
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 557.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 172557726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).