8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine

C25H24BrN5O5S — CID 68517021

IUPAC8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine
SMILESCOc1cc(CCn2c(SC3=COC(c4ccccc4Br)O3)nc3c(N)ncnc32)cc(OC)c1OC
InChIInChI=1S/C25H24BrN5O5S/c1-32-17-10-14(11-18(33-2)21(17)34-3)8-9-31-23-20(22(27)28-13-29-23)30-25(31)37-19-12-35-24(36-19)15-6-4-5-7-16(15)26/h4-7,10-13,24H,8-9H2,1-3H3,(H2,27,28,29)
InChIKeyLQPVMJIKXHMXCR-UHFFFAOYSA-N
MW586.47 g/mol
LogP5.08
Rot. Bonds9

About 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine

8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine (PubChem CID 68517021) has the molecular formula C25H24BrN5O5S and a molecular weight of 586.47 g/mol. Its IUPAC name is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine
PubChem CID68517021
Molecular FormulaC25H24BrN5O5S
Molecular Weight586.47 g/mol
Exact Mass585.07
IUPAC Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine
SMILESCOc1cc(CCn2c(SC3=COC(c4ccccc4Br)O3)nc3c(N)ncnc32)cc(OC)c1OC
InChIInChI=1S/C25H24BrN5O5S/c1-32-17-10-14(11-18(33-2)21(17)34-3)8-9-31-23-20(22(27)28-13-29-23)30-25(31)37-19-12-35-24(36-19)15-6-4-5-7-16(15)26/h4-7,10-13,24H,8-9H2,1-3H3,(H2,27,28,29)
InChIKeyLQPVMJIKXHMXCR-UHFFFAOYSA-N
XLogP5.08
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine?
The IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine (CID 68517021) is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine.
What is the SMILES notation for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine?
The canonical SMILES for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine is COc1cc(CCn2c(SC3=COC(c4ccccc4Br)O3)nc3c(N)ncnc32)cc(OC)c1OC.
What is the InChIKey of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine?
The InChIKey is LQPVMJIKXHMXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O5S/c1-32-17-10-14(11-18(33-2)21(17)34-3)8-9-31-23-20(22(27)28-13-29-23)30-25(31)37-19-12-35-24(36-19)15-6-4-5-7-16(15)26/h4-7,10-13,24H,8-9H2,1-3H3,(H2,27,28,29).
What are the key properties of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine?
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine has a molecular weight of 586.47 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine is sourced from PubChem (CID 68517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).