2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile

C22H28Cl2N6O2S2 — CID 157119840

IUPAC2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(Cl)nc(NCCSCCO)c1C#N.Cc1cc(NCCSCCO)nc(Cl)c1C#N
InChIInChI=1S/2C11H14ClN3OS/c1-8-6-10(14-2-4-17-5-3-16)15-11(12)9(8)7-13;1-8-6-10(12)15-11(9(8)7-13)14-2-4-17-5-3-16/h2*6,16H,2-5H2,1H3,(H,14,15)
InChIKeyAHVLVOJCAWXZCK-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.11
Rot. Bonds12

About 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile

2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 157119840) has the molecular formula C22H28Cl2N6O2S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID157119840
Molecular FormulaC22H28Cl2N6O2S2
Molecular Weight543.55 g/mol
Exact Mass542.11
IUPAC Name2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(Cl)nc(NCCSCCO)c1C#N.Cc1cc(NCCSCCO)nc(Cl)c1C#N
InChIInChI=1S/2C11H14ClN3OS/c1-8-6-10(14-2-4-17-5-3-16)15-11(12)9(8)7-13;1-8-6-10(12)15-11(9(8)7-13)14-2-4-17-5-3-16/h2*6,16H,2-5H2,1H3,(H,14,15)
InChIKeyAHVLVOJCAWXZCK-UHFFFAOYSA-N
XLogP4.11
TPSA137.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[2-(dimethylamino)ethylamino]-4-methylpyridine-3-carbonitrile
CID 46927197
2-chloro-6-(2-ethylhydrazinyl)-4-methylpyridine-3-carbonitrile
CID 142756409
3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311324
2-chloro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 11983545
6-[2-(2-hydroxyethylsulfonyl)ethylamino]-2-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 59847379
1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea
CID 5160224
2-(2,3-dihydroxypropylamino)-4,6-dimethylpyridine-3-carbonitrile
CID 66177763
6-(aminomethyl)-2-chloro-4-methylpyridine-3-carbonitrile
CID 58106161
2-[2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-2-pyridinyl]amino]ethylsulfonyl]ethyl hydrogen sulfate
CID 89226456
2-amino-6-[2-(4-hydroxybutoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 59865318
2-chloro-6-(6-hydroxyhexylamino)pyridine-4-carbonitrile
CID 107854040
2-amino-6-chloro-4-methylpyridine-3-carbonitrile
CID 5149878

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile (CID 157119840) is 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile is Cc1cc(Cl)nc(NCCSCCO)c1C#N.Cc1cc(NCCSCCO)nc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is AHVLVOJCAWXZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14ClN3OS/c1-8-6-10(14-2-4-17-5-3-16)15-11(12)9(8)7-13;1-8-6-10(12)15-11(9(8)7-13)14-2-4-17-5-3-16/h2*6,16H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile?
2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 543.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 157119840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).