8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine

C23H22BrN5O4S — CID 143581713

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine (PubChem CID 143581713) has the molecular formula C23H22BrN5O4S and a molecular weight of 544.43 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine.

Molecular Properties

• Compound Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine
• PubChem CID: 143581713
• Molecular Formula: C23H22BrN5O4S
• Molecular Weight: 544.43 g/mol
• Exact Mass: 543.06
• IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine
• SMILES: CNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H22BrN5O4S/c1-25-21-20-22(27-11-26-21)29(7-6-13-4-5-15(30-2)16(8-13)31-3)23(28-20)34-19-10-18-17(9-14(19)24)32-12-33-18/h4-5,8-11H,6-7,12H2,1-3H3,(H,25,26,27)
• InChIKey: VERLMNXQNWEYJX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine?

The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine (CID 143581713) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine.

What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine?

The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine is CNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccc(OC)c(OC)c1.

What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine?

The InChIKey is VERLMNXQNWEYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O4S/c1-25-21-20-22(27-11-26-21)29(7-6-13-4-5-15(30-2)16(8-13)31-3)23(28-20)34-19-10-18-17(9-14(19)24)32-12-33-18/h4-5,8-11H,6-7,12H2,1-3H3,(H,25,26,27).

What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine?

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine has a molecular weight of 544.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpurin-6-amine is sourced from PubChem (CID 143581713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).