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

C26H18FN5O — CID 46202742

IUPAC5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N
InChIInChI=1S/C26H18FN5O/c1-33-23-9-8-20(11-17(23)12-28)26(21-6-3-7-22(27)24(21)25(29)32-26)19-5-2-4-16(10-19)18-13-30-15-31-14-18/h2-11,13-15H,1H3,(H2,29,32)
InChIKeyJOAINBRZFKXAKE-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.17
Rot. Bonds4

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

5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile (PubChem CID 46202742) has the molecular formula C26H18FN5O and a molecular weight of 435.46 g/mol. Its IUPAC name is 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile
PubChem CID46202742
Molecular FormulaC26H18FN5O
Molecular Weight435.46 g/mol
Exact Mass435.15
IUPAC Name5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N
InChIInChI=1S/C26H18FN5O/c1-33-23-9-8-20(11-17(23)12-28)26(21-6-3-7-22(27)24(21)25(29)32-26)19-5-2-4-16(10-19)18-13-30-15-31-14-18/h2-11,13-15H,1H3,(H2,29,32)
InChIKeyJOAINBRZFKXAKE-UHFFFAOYSA-N
XLogP4.17
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-3-[3-(2-fluoro-3-methoxyphenyl)phenyl]-3-pyridin-4-ylisoindol-1-amine
CID 46206293
2-[3-[3-amino-4-fluoro-1-(2-methoxy-4-pyridinyl)isoindol-1-yl]phenyl]pyridine-4-carbonitrile
CID 46202414
3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875042
5-[3-[3-amino-4-fluoro-1-(5-methyl-6-oxo-1-propan-2-yl-3-pyridinyl)isoindol-1-yl]phenyl]pyridine-3-carbonitrile
CID 57406539
3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
CID 58579518
(5R)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 11682506
5-pyridin-4-yl-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 25119893
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 59596313
2-(4-methoxyphenyl)-5-propan-2-yl-2-(3-pyrimidin-5-ylphenyl)imidazol-4-amine
CID 71459167
4-fluoro-1-pyridin-4-yl-1-(3-pyrimidin-5-ylphenyl)isoindole
CID 141269207
5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 25119895
2-amino-3-(difluoromethyl)-5-[4-(1-fluoroethoxy)-3-methylphenyl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 161015471

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile (CID 46202742) is 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile is COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N.
What is the InChIKey of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile?
The InChIKey is JOAINBRZFKXAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O/c1-33-23-9-8-20(11-17(23)12-28)26(21-6-3-7-22(27)24(21)25(29)32-26)19-5-2-4-16(10-19)18-13-30-15-31-14-18/h2-11,13-15H,1H3,(H2,29,32).
What are the key properties of 5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile?
5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxybenzonitrile has a molecular weight of 435.46 g/mol, XLogP of 4.17, 4 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]-2-methoxybenzonitrile is sourced from PubChem (CID 46202742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).