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

C26H22FN5O — CID 46202743

IUPAC7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCOc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
InChIInChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
InChIKeyDJUIWDIVXGOXBA-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.31
Rot. Bonds4

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

7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46202743) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46202743
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESCOc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
InChIInChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
InChIKeyDJUIWDIVXGOXBA-UHFFFAOYSA-N
XLogP4.31
TPSA86.28 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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46202743) is 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C.
What is the InChIKey of 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is DJUIWDIVXGOXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32).
What are the key properties of 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 439.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46202743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).