9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine

C19H17N5S — CID 18332690

IUPAC9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine
SMILESCc1ccc(Sc2nc(N)c3ncn(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C19H17N5S/c1-13-7-9-15(10-8-13)25-19-22-17(20)16-18(23-19)24(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,20,22,23)
InChIKeyMMVFDEABFVUHOU-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.92
Rot. Bonds4

About 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine

9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine (PubChem CID 18332690) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine
PubChem CID18332690
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine
SMILESCc1ccc(Sc2nc(N)c3ncn(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C19H17N5S/c1-13-7-9-15(10-8-13)25-19-22-17(20)16-18(23-19)24(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,20,22,23)
InChIKeyMMVFDEABFVUHOU-UHFFFAOYSA-N
XLogP3.92
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine (CID 18332690) is 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine is Cc1ccc(Sc2nc(N)c3ncn(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine?
The InChIKey is MMVFDEABFVUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S/c1-13-7-9-15(10-8-13)25-19-22-17(20)16-18(23-19)24(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,20,22,23).
What are the key properties of 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine?
9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine has a molecular weight of 347.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(4-methylphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 18332690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).