3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C25H20FN5 — CID 46206643

IUPAC3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1
InChIInChI=1S/C25H20FN5/c1-15-9-20(10-16(2)30-15)25(21-7-4-8-22(26)23(21)24(27)31-25)19-6-3-5-17(11-19)18-12-28-14-29-13-18/h3-14H,1-2H3,(H2,27,31)
InChIKeyVBXIQPLJRJDWHB-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.31
Rot. Bonds3

About 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46206643) has the molecular formula C25H20FN5 and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46206643
Molecular FormulaC25H20FN5
Molecular Weight409.47 g/mol
Exact Mass409.17
IUPAC Name3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1
InChIInChI=1S/C25H20FN5/c1-15-9-20(10-16(2)30-15)25(21-7-4-8-22(26)23(21)24(27)31-25)19-6-3-5-17(11-19)18-12-28-14-29-13-18/h3-14H,1-2H3,(H2,27,31)
InChIKeyVBXIQPLJRJDWHB-UHFFFAOYSA-N
XLogP4.31
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46206643) is 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is VBXIQPLJRJDWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5/c1-15-9-20(10-16(2)30-15)25(21-7-4-8-22(26)23(21)24(27)31-25)19-6-3-5-17(11-19)18-12-28-14-29-13-18/h3-14H,1-2H3,(H2,27,31).
What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 409.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46206643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).