9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine

C15H17N5S — CID 62873662

IUPAC9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine
SMILESCc1ccccc1SCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C15H17N5S/c1-11-5-2-3-6-12(11)21-8-4-7-20-10-19-13-14(16)17-9-18-15(13)20/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,16,17,18)
InChIKeyVNVOEHUEQDIZJC-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.90
Rot. Bonds5

About 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine

9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine (PubChem CID 62873662) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine
PubChem CID62873662
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine
SMILESCc1ccccc1SCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C15H17N5S/c1-11-5-2-3-6-12(11)21-8-4-7-20-10-19-13-14(16)17-9-18-15(13)20/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,16,17,18)
InChIKeyVNVOEHUEQDIZJC-UHFFFAOYSA-N
XLogP2.90
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol
CID 66336137
9-nonylpurin-6-amine
CID 3816519
9-[3-(4-benzhydrylpiperazin-1-yl)propyl]purin-6-amine
CID 10251936
9-(6-anilinohexyl)purin-6-amine
CID 67346454
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-pent-4-ynylpurin-6-amine
CID 91098853
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
2-(6-aminopurin-9-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
CID 681975
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
9-[3-(4-methylpiperazin-1-yl)propyl]purin-6-amine
CID 62898747
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine?
The IUPAC name of 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine (CID 62873662) is 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine.
What is the SMILES notation for 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine?
The canonical SMILES for 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine is Cc1ccccc1SCCCn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine?
The InChIKey is VNVOEHUEQDIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-11-5-2-3-6-12(11)21-8-4-7-20-10-19-13-14(16)17-9-18-15(13)20/h2-3,5-6,9-10H,4,7-8H2,1H3,(H2,16,17,18).
What are the key properties of 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine?
9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine has a molecular weight of 299.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine is sourced from PubChem (CID 62873662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).