3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile

C23H18N6O — CID 44525736

IUPAC3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C23H18N6O/c1-30-20-7-3-6-19(13-20)27-23-28-21(17-8-10-25-11-9-17)14-22(29-23)26-18-5-2-4-16(12-18)15-24/h2-14H,1H3,(H2,26,27,28,29)
InChIKeyHWWGFRGNHKAAIW-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.91
Rot. Bonds6

About 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile

3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 44525736) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile
PubChem CID44525736
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C23H18N6O/c1-30-20-7-3-6-19(13-20)27-23-28-21(17-8-10-25-11-9-17)14-22(29-23)26-18-5-2-4-16(12-18)15-24/h2-14H,1H3,(H2,26,27,28,29)
InChIKeyHWWGFRGNHKAAIW-UHFFFAOYSA-N
XLogP4.91
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile (CID 44525736) is 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile is COc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(-c3ccncc3)n2)c1.
What is the InChIKey of 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HWWGFRGNHKAAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c1-30-20-7-3-6-19(13-20)27-23-28-21(17-8-10-25-11-9-17)14-22(29-23)26-18-5-2-4-16(12-18)15-24/h2-14H,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 394.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxyanilino)-6-pyridin-4-ylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 44525736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).