8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine

C23H20BrN5O2S — CID 68518857

About 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine

8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine (PubChem CID 68518857) has the molecular formula C23H20BrN5O2S and a molecular weight of 510.42 g/mol. Its IUPAC name is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine.

Molecular Properties

• Compound Name: 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
• PubChem CID: 68518857
• Molecular Formula: C23H20BrN5O2S
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.05
• IUPAC Name: 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
• SMILES: Cc1ccccc1CCn1c(SC2=COC(c3ccccc3Br)O2)nc2c(N)ncnc21
• InChI: InChI=1S/C23H20BrN5O2S/c1-14-6-2-3-7-15(14)10-11-29-21-19(20(25)26-13-27-21)28-23(29)32-18-12-30-22(31-18)16-8-4-5-9-17(16)24/h2-9,12-13,22H,10-11H2,1H3,(H2,25,26,27)
• InChIKey: PWRPWMQZYFFGQN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine?

The IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine (CID 68518857) is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine.

What is the SMILES notation for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine?

The canonical SMILES for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine is Cc1ccccc1CCn1c(SC2=COC(c3ccccc3Br)O2)nc2c(N)ncnc21.

What is the InChIKey of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine?

The InChIKey is PWRPWMQZYFFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2S/c1-14-6-2-3-7-15(14)10-11-29-21-19(20(25)26-13-27-21)28-23(29)32-18-12-30-22(31-18)16-8-4-5-9-17(16)24/h2-9,12-13,22H,10-11H2,1H3,(H2,25,26,27).

What are the key properties of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine?

8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine has a molecular weight of 510.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine is sourced from PubChem (CID 68518857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).