5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

C26H22FN5O — CID 57406717

IUPAC5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
InChIKeyGTKXPBNPVIGANR-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.78
Rot. Bonds4

About 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one

5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (PubChem CID 57406717) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
PubChem CID57406717
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
InChIKeyGTKXPBNPVIGANR-UHFFFAOYSA-N
XLogP3.78
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The IUPAC name of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one (CID 57406717) is 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one.
What is the SMILES notation for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The canonical SMILES for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O.
What is the InChIKey of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
The InChIKey is GTKXPBNPVIGANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31).
What are the key properties of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one?
5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one has a molecular weight of 439.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one is sourced from PubChem (CID 57406717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).