4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile

C22H20N6O2 — CID 87209432

IUPAC4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCC(=O)c1cc(C)c2c(c1ONc1ncnc(Nc3ccc(C#N)cc3)n1)CCC2
InChIInChI=1S/C22H20N6O2/c1-13-10-19(14(2)29)20(18-5-3-4-17(13)18)30-28-22-25-12-24-21(27-22)26-16-8-6-15(11-23)7-9-16/h6-10,12H,3-5H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyUUTTWXSCSAHWGE-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.89
Rot. Bonds6

About 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 87209432) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID87209432
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCC(=O)c1cc(C)c2c(c1ONc1ncnc(Nc3ccc(C#N)cc3)n1)CCC2
InChIInChI=1S/C22H20N6O2/c1-13-10-19(14(2)29)20(18-5-3-4-17(13)18)30-28-22-25-12-24-21(27-22)26-16-8-6-15(11-23)7-9-16/h6-10,12H,3-5H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyUUTTWXSCSAHWGE-UHFFFAOYSA-N
XLogP3.89
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-acetylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 177497788
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
CID 91824285
4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 46852805
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
N-(4-acetylphenyl)-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 112850845
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
4-(4-acetyl-3-aminoanilino)benzonitrile
CID 104528321
N-(4-acetylphenyl)-5-(4-cyanoanilino)pyrazine-2-carboxamide
CID 109294086
N-(4-acetamidophenyl)-6-(4-cyanoanilino)pyridine-3-carboxamide
CID 109164577
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 87209432) is 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile is CC(=O)c1cc(C)c2c(c1ONc1ncnc(Nc3ccc(C#N)cc3)n1)CCC2.
What is the InChIKey of 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is UUTTWXSCSAHWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-13-10-19(14(2)29)20(18-5-3-4-17(13)18)30-28-22-25-12-24-21(27-22)26-16-8-6-15(11-23)7-9-16/h6-10,12H,3-5H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 400.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-acetyl-7-methyl-2,3-dihydro-1H-inden-4-yl)oxyamino]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 87209432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).