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

C27H26BrN5O2S — CID 68519603

IUPAC8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine
SMILESNc1ncnc2c1nc(SC1=COC(c3ccccc3Br)O1)n2CC(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H26BrN5O2S/c28-21-13-7-6-12-19(21)26-34-15-22(35-26)36-27-32-23-24(29)30-16-31-25(23)33(27)14-20(18-10-4-5-11-18)17-8-2-1-3-9-17/h1-3,6-9,12-13,15-16,18,20,26H,4-5,10-11,14H2,(H2,29,30,31)
InChIKeyWPRCLNNPRBQPFR-UHFFFAOYSA-N
MW564.51 g/mol
LogP6.78
Rot. Bonds7

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

8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine (PubChem CID 68519603) has the molecular formula C27H26BrN5O2S and a molecular weight of 564.51 g/mol. Its IUPAC name is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine.

Molecular Properties

Compound Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine
PubChem CID68519603
Molecular FormulaC27H26BrN5O2S
Molecular Weight564.51 g/mol
Exact Mass563.10
IUPAC Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine
SMILESNc1ncnc2c1nc(SC1=COC(c3ccccc3Br)O1)n2CC(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H26BrN5O2S/c28-21-13-7-6-12-19(21)26-34-15-22(35-26)36-27-32-23-24(29)30-16-31-25(23)33(27)14-20(18-10-4-5-11-18)17-8-2-1-3-9-17/h1-3,6-9,12-13,15-16,18,20,26H,4-5,10-11,14H2,(H2,29,30,31)
InChIKeyWPRCLNNPRBQPFR-UHFFFAOYSA-N
XLogP6.78
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 56.78
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-cyclopentyl-2-phenylethyl)purin-6-amine?
The IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine (CID 68519603) is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine.
What is the SMILES notation for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine?
The canonical SMILES for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine is Nc1ncnc2c1nc(SC1=COC(c3ccccc3Br)O1)n2CC(c1ccccc1)C1CCCC1.
What is the InChIKey of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine?
The InChIKey is WPRCLNNPRBQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O2S/c28-21-13-7-6-12-19(21)26-34-15-22(35-26)36-27-32-23-24(29)30-16-31-25(23)33(27)14-20(18-10-4-5-11-18)17-8-2-1-3-9-17/h1-3,6-9,12-13,15-16,18,20,26H,4-5,10-11,14H2,(H2,29,30,31).
What are the key properties of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine?
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine has a molecular weight of 564.51 g/mol, XLogP of 6.78, 7 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-cyclopentyl-2-phenylethyl)purin-6-amine is sourced from PubChem (CID 68519603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).