8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine

C46H46Br2N10O9S2 — CID 162164284

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine (PubChem CID 162164284) has the molecular formula C46H46Br2N10O9S2 and a molecular weight of 1106.88 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine.

Molecular Properties

• Compound Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
• PubChem CID: 162164284
• Molecular Formula: C46H46Br2N10O9S2
• Molecular Weight: 1106.88 g/mol
• Exact Mass: 1104.13
• IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
• SMILES: COc1cc(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)cc(OC)c1OC.[H]/N=c1\ncn(CCc2cc(OC)c(OC)c(OC)c2)c2nc(Sc3cc(OC)ccc3Br)[nH]c12
• InChI: InChI=1S/C23H22BrN5O5S.C23H24BrN5O4S/c1-30-16-6-12(7-17(31-2)20(16)32-3)4-5-29-22-19(21(25)26-10-27-22)28-23(29)35-18-9-15-14(8-13(18)24)33-11-34-15;1-30-14-5-6-15(24)18(11-14)34-23-27-19-21(25)26-12-29(22(19)28-23)8-7-13-9-16(31-2)20(33-4)17(10-13)32-3/h6-10H,4-5,11H2,1-3H3,(H2,25,26,27);5-6,9-12,25H,7-8H2,1-4H3,(H,27,28)/b;25-21-
• InChIKey: NDUAKMSMHYACHZ-IJHSRKISSA-N
• XLogP: 8.75
• TPSA: 223.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.88
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine?

The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine (CID 162164284) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine.

What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine?

The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine is COc1cc(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)cc(OC)c1OC.[H]/N=c1\ncn(CCc2cc(OC)c(OC)c(OC)c2)c2nc(Sc3cc(OC)ccc3Br)[nH]c12.

What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine?

The InChIKey is NDUAKMSMHYACHZ-IJHSRKISSA-N. The full InChI is InChI=1S/C23H22BrN5O5S.C23H24BrN5O4S/c1-30-16-6-12(7-17(31-2)20(16)32-3)4-5-29-22-19(21(25)26-10-27-22)28-23(29)35-18-9-15-14(8-13(18)24)33-11-34-15;1-30-14-5-6-15(24)18(11-14)34-23-27-19-21(25)26-12-29(22(19)28-23)8-7-13-9-16(31-2)20(33-4)17(10-13)32-3/h6-10H,4-5,11H2,1-3H3,(H2,25,26,27);5-6,9-12,25H,7-8H2,1-4H3,(H,27,28)/b;25-21-.

What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine?

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine has a molecular weight of 1106.88 g/mol, XLogP of 8.75, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine is sourced from PubChem (CID 162164284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).