9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine

C15H15Cl2N5S — CID 118737376

IUPAC9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine
SMILESCCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIInChI=1S/C15H15Cl2N5S/c1-2-3-4-22-14-12(13(18)19-8-20-14)21-15(22)23-11-6-9(16)5-10(17)7-11/h5-8H,2-4H2,1H3,(H2,18,19,20)
InChIKeyGYAYKIDKTVWJLI-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.67
Rot. Bonds5

About 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine

9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine (PubChem CID 118737376) has the molecular formula C15H15Cl2N5S and a molecular weight of 368.29 g/mol. Its IUPAC name is 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine
PubChem CID118737376
Molecular FormulaC15H15Cl2N5S
Molecular Weight368.29 g/mol
Exact Mass367.04
IUPAC Name9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine
SMILESCCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIInChI=1S/C15H15Cl2N5S/c1-2-3-4-22-14-12(13(18)19-8-20-14)21-15(22)23-11-6-9(16)5-10(17)7-11/h5-8H,2-4H2,1H3,(H2,18,19,20)
InChIKeyGYAYKIDKTVWJLI-UHFFFAOYSA-N
XLogP4.67
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine (CID 118737376) is 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine is CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine?
The InChIKey is GYAYKIDKTVWJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5S/c1-2-3-4-22-14-12(13(18)19-8-20-14)21-15(22)23-11-6-9(16)5-10(17)7-11/h5-8H,2-4H2,1H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine?
9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine has a molecular weight of 368.29 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 118737376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).