6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

C29H37N7O3S — CID 143434329

IUPAC6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCCN(CCO)CCSc1ccc(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(C#N)c2C)cc1
InChIInChI=1S/C29H37N7O3S/c1-3-36(14-16-37)15-20-40-25-11-9-24(10-12-25)34-35-27-22(2)26(21-30)28(31-13-18-39-19-17-38)33-29(27)32-23-7-5-4-6-8-23/h4-12,37-38H,3,13-20H2,1-2H3,(H2,31,32,33)/b35-34+
InChIKeySTHSTNIMKUONAL-XAHDOWKMSA-N
MW563.73 g/mol
LogP5.25
Rot. Bonds17

About 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 143434329) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID143434329
Molecular FormulaC29H37N7O3S
Molecular Weight563.73 g/mol
Exact Mass563.27
IUPAC Name6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCCN(CCO)CCSc1ccc(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(C#N)c2C)cc1
InChIInChI=1S/C29H37N7O3S/c1-3-36(14-16-37)15-20-40-25-11-9-24(10-12-25)34-35-27-22(2)26(21-30)28(31-13-18-39-19-17-38)33-29(27)32-23-7-5-4-6-8-23/h4-12,37-38H,3,13-20H2,1-2H3,(H2,31,32,33)/b35-34+
InChIKeySTHSTNIMKUONAL-XAHDOWKMSA-N
XLogP5.25
TPSA138.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (CID 143434329) is 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is CCN(CCO)CCSc1ccc(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(C#N)c2C)cc1.
What is the InChIKey of 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is STHSTNIMKUONAL-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-3-36(14-16-37)15-20-40-25-11-9-24(10-12-25)34-35-27-22(2)26(21-30)28(31-13-18-39-19-17-38)33-29(27)32-23-7-5-4-6-8-23/h4-12,37-38H,3,13-20H2,1-2H3,(H2,31,32,33)/b35-34+.
What are the key properties of 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 563.73 g/mol, XLogP of 5.25, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 143434329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).