6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine

C13H13BrN6O2S2 — CID 39034239

IUPAC6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H13BrN6O2S2/c14-9-1-2-10(23-9)24(21,22)20-5-3-19(4-6-20)13-11-12(16-7-15-11)17-8-18-13/h1-2,7-8H,3-6H2,(H,15,16,17,18)
InChIKeyYRBAVLLCCJFTSQ-UHFFFAOYSA-N
MW429.33 g/mol
LogP1.69
Rot. Bonds3

About 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine

6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine (PubChem CID 39034239) has the molecular formula C13H13BrN6O2S2 and a molecular weight of 429.33 g/mol. Its IUPAC name is 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine
PubChem CID39034239
Molecular FormulaC13H13BrN6O2S2
Molecular Weight429.33 g/mol
Exact Mass427.97
IUPAC Name6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H13BrN6O2S2/c14-9-1-2-10(23-9)24(21,22)20-5-3-19(4-6-20)13-11-12(16-7-15-11)17-8-18-13/h1-2,7-8H,3-6H2,(H,15,16,17,18)
InChIKeyYRBAVLLCCJFTSQ-UHFFFAOYSA-N
XLogP1.69
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine (CID 39034239) is 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine is O=S(=O)(c1ccc(Br)s1)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine?
The InChIKey is YRBAVLLCCJFTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O2S2/c14-9-1-2-10(23-9)24(21,22)20-5-3-19(4-6-20)13-11-12(16-7-15-11)17-8-18-13/h1-2,7-8H,3-6H2,(H,15,16,17,18).
What are the key properties of 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine?
6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine has a molecular weight of 429.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine is sourced from PubChem (CID 39034239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).