N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine

C15H17N5S — CID 115995838

IUPACN-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
SMILESCCC(NC)c1ccccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C15H17N5S/c1-3-11(16-2)10-6-4-5-7-12(10)21-15-13-14(18-8-17-13)19-9-20-15/h4-9,11,16H,3H2,1-2H3,(H,17,18,19,20)
InChIKeyPTVVAMLQJMVHDK-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.17
Rot. Bonds5

About N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine

N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine (PubChem CID 115995838) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
PubChem CID115995838
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC NameN-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
SMILESCCC(NC)c1ccccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C15H17N5S/c1-3-11(16-2)10-6-4-5-7-12(10)21-15-13-14(18-8-17-13)19-9-20-15/h4-9,11,16H,3H2,1-2H3,(H,17,18,19,20)
InChIKeyPTVVAMLQJMVHDK-UHFFFAOYSA-N
XLogP3.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 64633270
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82954356
2-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62253055
N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807718
(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938174
1-[2-(2-chlorophenyl)sulfanylphenyl]-N-methylpropan-1-amine
CID 112678556
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
N-methyl-1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-amine
CID 112678538
1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine
CID 62253603
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine (CID 115995838) is N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine is CCC(NC)c1ccccc1Sc1ncnc2nc[nH]c12.
What is the InChIKey of N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine?
The InChIKey is PTVVAMLQJMVHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-3-11(16-2)10-6-4-5-7-12(10)21-15-13-14(18-8-17-13)19-9-20-15/h4-9,11,16H,3H2,1-2H3,(H,17,18,19,20).
What are the key properties of N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine?
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine has a molecular weight of 299.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 115995838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).