7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C24H18FN5O — CID 46206977

IUPAC7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCOc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1
InChIInChI=1S/C24H18FN5O/c1-31-21-11-18(8-9-29-21)24(19-6-3-7-20(25)22(19)23(26)30-24)17-5-2-4-15(10-17)16-12-27-14-28-13-16/h2-14H,1H3,(H2,26,30)
InChIKeyOJAQXSAISVSZNQ-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.70
Rot. Bonds4

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

7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46206977) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46206977
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCOc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1
InChIInChI=1S/C24H18FN5O/c1-31-21-11-18(8-9-29-21)24(19-6-3-7-20(25)22(19)23(26)30-24)17-5-2-4-15(10-17)16-12-27-14-28-13-16/h2-14H,1H3,(H2,26,30)
InChIKeyOJAQXSAISVSZNQ-UHFFFAOYSA-N
XLogP3.70
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46206977) is 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1.
What is the InChIKey of 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is OJAQXSAISVSZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O/c1-31-21-11-18(8-9-29-21)24(19-6-3-7-20(25)22(19)23(26)30-24)17-5-2-4-15(10-17)16-12-27-14-28-13-16/h2-14H,1H3,(H2,26,30).
What are the key properties of 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 411.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(2-methoxy-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46206977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).