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

C25H20FN5O — CID 57406911

IUPAC5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
InChIInChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
InChIKeyPWBMZGIIIRTNKV-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.30
Rot. Bonds3

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

5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one (PubChem CID 57406911) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one
PubChem CID57406911
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
InChIInChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
InChIKeyPWBMZGIIIRTNKV-UHFFFAOYSA-N
XLogP3.30
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.30
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]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one (CID 57406911) is 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one is Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O.
What is the InChIKey of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is PWBMZGIIIRTNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30).
What are the key properties of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one?
5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 425.47 g/mol, XLogP of 3.30, 3 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]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 57406911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).