2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine

C28H26F2N6O3S — CID 71554404

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)=O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H26F2N6O3S/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-12-13-40(2)37)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeySNCZUOCGGAOFIY-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.11
Rot. Bonds11

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71554404) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71554404
Molecular FormulaC28H26F2N6O3S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)=O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H26F2N6O3S/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-12-13-40(2)37)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeySNCZUOCGGAOFIY-UHFFFAOYSA-N
XLogP5.11
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine (CID 71554404) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCS(C)=O)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is SNCZUOCGGAOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-12-13-40(2)37)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 564.62 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfinylethoxy)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71554404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).