6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

C31H41N7O5S — CID 58231790

IUPAC6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc(S(=O)(=O)CCN(CCO)C(C)(C)C)cc1
InChIInChI=1S/C31H41N7O5S/c1-23-27(22-32)29(33-14-19-43-20-18-40)35-30(34-24-8-6-5-7-9-24)28(23)37-36-25-10-12-26(13-11-25)44(41,42)21-16-38(15-17-39)31(2,3)4/h5-13,39-40H,14-21H2,1-4H3,(H2,33,34,35)/b37-36+
InChIKeyZRZLAXFMBWQACU-BSRQYYOTSA-N
MW623.78 g/mol
LogP4.71
Rot. Bonds16

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

6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 58231790) has the molecular formula C31H41N7O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID58231790
Molecular FormulaC31H41N7O5S
Molecular Weight623.78 g/mol
Exact Mass623.29
IUPAC Name6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc(S(=O)(=O)CCN(CCO)C(C)(C)C)cc1
InChIInChI=1S/C31H41N7O5S/c1-23-27(22-32)29(33-14-19-43-20-18-40)35-30(34-24-8-6-5-7-9-24)28(23)37-36-25-10-12-26(13-11-25)44(41,42)21-16-38(15-17-39)31(2,3)4/h5-13,39-40H,14-21H2,1-4H3,(H2,33,34,35)/b37-36+
InChIKeyZRZLAXFMBWQACU-BSRQYYOTSA-N
XLogP4.71
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Related Compounds

6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
CID 58231811
2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231815
6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231805
6-anilino-5-[[4-[2-[ethyl(2-hydroxyethyl)amino]ethylsulfanyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 143434329
6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231799
6-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfinyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 143434315
6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 89196641
2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite
CID 89363747
2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate
CID 153224648
2-[2-[4-[[2-anilino-5-cyano-6-[2-[2-(6-hydroxyhexanoyloxy)ethoxy]ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-butan-2-ylamino]ethyl 6-hydroxyhexanoate
CID 58231804
2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol
CID 89220586
2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 143434350

Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (CID 58231790) is 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is Cc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc(S(=O)(=O)CCN(CCO)C(C)(C)C)cc1.
What is the InChIKey of 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is ZRZLAXFMBWQACU-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H41N7O5S/c1-23-27(22-32)29(33-14-19-43-20-18-40)35-30(34-24-8-6-5-7-9-24)28(23)37-36-25-10-12-26(13-11-25)44(41,42)21-16-38(15-17-39)31(2,3)4/h5-13,39-40H,14-21H2,1-4H3,(H2,33,34,35)/b37-36+.
What are the key properties of 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 623.78 g/mol, XLogP of 4.71, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58231790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).