2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile

C13H18N6S — CID 62253618

IUPAC2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
SMILESCNC(C)(C#N)CCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C13H18N6S/c1-13(7-14,15-2)5-3-4-6-20-12-10-11(17-8-16-10)18-9-19-12/h8-9,15H,3-6H2,1-2H3,(H,16,17,18,19)
InChIKeyKWDDBQJZWZGBGK-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.12
Rot. Bonds7

About 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile

2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile (PubChem CID 62253618) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
PubChem CID62253618
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
SMILESCNC(C)(C#N)CCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C13H18N6S/c1-13(7-14,15-2)5-3-4-6-20-12-10-11(17-8-16-10)18-9-19-12/h8-9,15H,3-6H2,1-2H3,(H,16,17,18,19)
InChIKeyKWDDBQJZWZGBGK-UHFFFAOYSA-N
XLogP2.12
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 65257500
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-dodecylsulfanyl-7H-purine
CID 3778984
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
N,3,3-trimethyl-1-(7H-purin-6-ylsulfanyl)butan-2-amine
CID 64635042

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile (CID 62253618) is 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile is CNC(C)(C#N)CCCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile?
The InChIKey is KWDDBQJZWZGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-13(7-14,15-2)5-3-4-6-20-12-10-11(17-8-16-10)18-9-19-12/h8-9,15H,3-6H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile?
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile has a molecular weight of 290.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile is sourced from PubChem (CID 62253618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).