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

C23H20BrN5O2S — CID 68518857

IUPAC8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
SMILESCc1ccccc1CCn1c(SC2=COC(c3ccccc3Br)O2)nc2c(N)ncnc21
InChIInChI=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)
InChIKeyPWRPWMQZYFFGQN-UHFFFAOYSA-N
MW510.42 g/mol
LogP5.36
Rot. Bonds6

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 Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
PubChem CID68518857
Molecular FormulaC23H20BrN5O2S
Molecular Weight510.42 g/mol
Exact Mass509.05
IUPAC Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
SMILESCc1ccccc1CCn1c(SC2=COC(c3ccccc3Br)O2)nc2c(N)ncnc21
InChIInChI=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)
InChIKeyPWRPWMQZYFFGQN-UHFFFAOYSA-N
XLogP5.36
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(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).