4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C24H23N5O2 — CID 127027328

IUPAC4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCOCCNc1cc(Oc2c(C)cc(C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H23N5O2/c1-16-10-19(15-26)11-17(2)24(16)31-21-12-22(27-8-9-30-3)29-23(13-21)28-20-6-4-18(14-25)5-7-20/h4-7,10-13H,8-9H2,1-3H3,(H2,27,28,29)
InChIKeyGGANRGYZKIRXIT-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.04
Rot. Bonds8

About 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 127027328) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID127027328
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCOCCNc1cc(Oc2c(C)cc(C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H23N5O2/c1-16-10-19(15-26)11-17(2)24(16)31-21-12-22(27-8-9-30-3)29-23(13-21)28-20-6-4-18(14-25)5-7-20/h4-7,10-13H,8-9H2,1-3H3,(H2,27,28,29)
InChIKeyGGANRGYZKIRXIT-UHFFFAOYSA-N
XLogP5.04
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 127027328) is 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is COCCNc1cc(Oc2c(C)cc(C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is GGANRGYZKIRXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16-10-19(15-26)11-17(2)24(16)31-21-12-22(27-8-9-30-3)29-23(13-21)28-20-6-4-18(14-25)5-7-20/h4-7,10-13H,8-9H2,1-3H3,(H2,27,28,29).
What are the key properties of 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 413.48 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)-6-(2-methoxyethylamino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 127027328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).