2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine

C26H35N5S — CID 122222634

IUPAC2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine
SMILESCc1ccccc1CSCCN(Cc1cc(N(C)C)ccn1)Cc1cc(N(C)C)ccn1
InChIInChI=1S/C26H35N5S/c1-21-8-6-7-9-22(21)20-32-15-14-31(18-23-16-25(29(2)3)10-12-27-23)19-24-17-26(30(4)5)11-13-28-24/h6-13,16-17H,14-15,18-20H2,1-5H3
InChIKeyZECMPSKJFGZUSD-UHFFFAOYSA-N
MW449.67 g/mol
LogP4.85
Rot. Bonds11

About 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine

2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine (PubChem CID 122222634) has the molecular formula C26H35N5S and a molecular weight of 449.67 g/mol. Its IUPAC name is 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine
PubChem CID122222634
Molecular FormulaC26H35N5S
Molecular Weight449.67 g/mol
Exact Mass449.26
IUPAC Name2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine
SMILESCc1ccccc1CSCCN(Cc1cc(N(C)C)ccn1)Cc1cc(N(C)C)ccn1
InChIInChI=1S/C26H35N5S/c1-21-8-6-7-9-22(21)20-32-15-14-31(18-23-16-25(29(2)3)10-12-27-23)19-24-17-26(30(4)5)11-13-28-24/h6-13,16-17H,14-15,18-20H2,1-5H3
InChIKeyZECMPSKJFGZUSD-UHFFFAOYSA-N
XLogP4.85
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine with MolForge

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Related Compounds

2-[[[4-(dimethylamino)-2-pyridinyl]methyl-ethylamino]methyl]-N,N-dimethylpyridin-4-amine
CID 70895333
2-[2-[[3-[[bis[2-[4-(dimethylamino)-2-pyridinyl]ethyl]amino]methyl]phenyl]methyl-[2-[4-(dimethylamino)-2-pyridinyl]ethyl]amino]ethyl]-N,N-dimethylpyridin-4-amine
CID 102524440
2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-N-methylaniline
CID 71033806
N-methyl-4-[(2-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 55113262
4-N-methyl-4-N-[(2-methylphenyl)methyl]pyridine-2,4-diamine
CID 113367573
N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
2-(chloromethyl)-N,N-dimethylpyridin-4-amine;dihydrochloride
CID 154776295
N,N-dimethyl-2-propylpyridin-4-amine
CID 154100065
4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102049736
3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
CID 62770362
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 16677828
4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-2-carbonitrile
CID 62491987

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine?
The IUPAC name of 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine (CID 122222634) is 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine.
What is the SMILES notation for 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine?
The canonical SMILES for 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine is Cc1ccccc1CSCCN(Cc1cc(N(C)C)ccn1)Cc1cc(N(C)C)ccn1.
What is the InChIKey of 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine?
The InChIKey is ZECMPSKJFGZUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5S/c1-21-8-6-7-9-22(21)20-32-15-14-31(18-23-16-25(29(2)3)10-12-27-23)19-24-17-26(30(4)5)11-13-28-24/h6-13,16-17H,14-15,18-20H2,1-5H3.
What are the key properties of 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine?
2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine has a molecular weight of 449.67 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(dimethylamino)-2-pyridinyl]methyl-[2-[(2-methylphenyl)methylsulfanyl]ethyl]amino]methyl]-N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 122222634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).