7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C25H19FN4O — CID 46206296

IUPAC7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCOc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1
InChIInChI=1S/C25H19FN4O/c1-31-20-10-8-18(9-11-20)25(21-6-3-7-22(26)23(21)24(27)30-25)19-5-2-4-16(12-19)17-13-28-15-29-14-17/h2-15H,1H3,(H2,27,30)
InChIKeySMSWJWMOZMPDKT-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.30
Rot. Bonds4

About 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46206296) has the molecular formula C25H19FN4O and a molecular weight of 410.45 g/mol. Its IUPAC name is 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46206296
Molecular FormulaC25H19FN4O
Molecular Weight410.45 g/mol
Exact Mass410.15
IUPAC Name7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCOc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1
InChIInChI=1S/C25H19FN4O/c1-31-20-10-8-18(9-11-20)25(21-6-3-7-22(26)23(21)24(27)30-25)19-5-2-4-16(12-19)17-13-28-15-29-14-17/h2-15H,1H3,(H2,27,30)
InChIKeySMSWJWMOZMPDKT-UHFFFAOYSA-N
XLogP4.30
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46206296) is 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1.
What is the InChIKey of 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is SMSWJWMOZMPDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O/c1-31-20-10-8-18(9-11-20)25(21-6-3-7-22(26)23(21)24(27)30-25)19-5-2-4-16(12-19)17-13-28-15-29-14-17/h2-15H,1H3,(H2,27,30).
What are the key properties of 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 410.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(4-methoxyphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46206296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).