6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine

C15H17N5S — CID 114788452

IUPAC6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine
SMILESCNc1nc(SCc2cc(C)cc(C)c2)c2[nH]cnc2n1
InChIInChI=1S/C15H17N5S/c1-9-4-10(2)6-11(5-9)7-21-14-12-13(18-8-17-12)19-15(16-3)20-14/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyQHSBAGROPVYGEC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.30
Rot. Bonds4

About 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine

6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine (PubChem CID 114788452) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine
PubChem CID114788452
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine
SMILESCNc1nc(SCc2cc(C)cc(C)c2)c2[nH]cnc2n1
InChIInChI=1S/C15H17N5S/c1-9-4-10(2)6-11(5-9)7-21-14-12-13(18-8-17-12)19-15(16-3)20-14/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyQHSBAGROPVYGEC-UHFFFAOYSA-N
XLogP3.30
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]ethanol
CID 114788274
6-(cyclopentylmethylsulfanyl)-N-methyl-7H-purin-2-amine
CID 114788381
N-methyl-6-propan-2-ylsulfanyl-7H-purin-2-amine
CID 114788291
N-methyl-6-pyrazin-2-ylsulfanyl-7H-purin-2-amine
CID 114788385
6-(azocan-1-yl)-N-methyl-7H-purin-2-amine
CID 114783608
6-N,6-N-diethyl-2-N-methyl-7H-purine-2,6-diamine
CID 114783569
N-ethyl-6-(2-methoxyethylsulfanyl)-7H-purin-2-amine
CID 114788267
6-N-(2,5-dimethylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114783461
6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114785186
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114788345
N-methyl-6-(4-propylphenoxy)-7H-purin-2-amine
CID 114787620
2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-7H-purine-2,6-diamine
CID 114786287

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine?
The IUPAC name of 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine (CID 114788452) is 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine is CNc1nc(SCc2cc(C)cc(C)c2)c2[nH]cnc2n1.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine?
The InChIKey is QHSBAGROPVYGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-9-4-10(2)6-11(5-9)7-21-14-12-13(18-8-17-12)19-15(16-3)20-14/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine?
6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine has a molecular weight of 299.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)methylsulfanyl]-N-methyl-7H-purin-2-amine is sourced from PubChem (CID 114788452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).