8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine

C21H26BrN6O4S2+ — CID 59581208

IUPAC8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine
SMILESCS(=O)(=O)N1CCCCC1CC[n+]1c(Sc2cc3c(cc2Br)OCCO3)[nH]c2c(N)ncnc21
InChIInChI=1S/C21H25BrN6O4S2/c1-34(29,30)28-6-3-2-4-13(28)5-7-27-20-18(19(23)24-12-25-20)26-21(27)33-17-11-16-15(10-14(17)22)31-8-9-32-16/h10-13H,2-9H2,1H3,(H2,23,24,25)/p+1
InChIKeyIFAXZRVTTPZWFG-UHFFFAOYSA-O
MW570.52 g/mol
LogP2.72
Rot. Bonds6

About 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine

8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine (PubChem CID 59581208) has the molecular formula C21H26BrN6O4S2+ and a molecular weight of 570.52 g/mol. Its IUPAC name is 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine
PubChem CID59581208
Molecular FormulaC21H26BrN6O4S2+
Molecular Weight570.52 g/mol
Exact Mass569.06
IUPAC Name8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine
SMILESCS(=O)(=O)N1CCCCC1CC[n+]1c(Sc2cc3c(cc2Br)OCCO3)[nH]c2c(N)ncnc21
InChIInChI=1S/C21H25BrN6O4S2/c1-34(29,30)28-6-3-2-4-13(28)5-7-27-20-18(19(23)24-12-25-20)26-21(27)33-17-11-16-15(10-14(17)22)31-8-9-32-16/h10-13H,2-9H2,1H3,(H2,23,24,25)/p+1
InChIKeyIFAXZRVTTPZWFG-UHFFFAOYSA-O
XLogP2.72
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-9-ium-9-yl]ethyl]piperidine-1-carbaldehyde
CID 59581183
(2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 59581157
4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
CID 90816268
N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 42612972
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 90837929
N-[2-[(2R)-1-methylsulfonylpiperidin-2-yl]ethyl]pyrimidin-4-amine
CID 97137441
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093578
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
5,7-dimethyl-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 72840824
[(2R)-1-[(3S)-3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68522018
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
CID 68518157

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine?
The IUPAC name of 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine (CID 59581208) is 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine.
What is the SMILES notation for 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine?
The canonical SMILES for 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine is CS(=O)(=O)N1CCCCC1CC[n+]1c(Sc2cc3c(cc2Br)OCCO3)[nH]c2c(N)ncnc21.
What is the InChIKey of 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine?
The InChIKey is IFAXZRVTTPZWFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN6O4S2/c1-34(29,30)28-6-3-2-4-13(28)5-7-27-20-18(19(23)24-12-25-20)26-21(27)33-17-11-16-15(10-14(17)22)31-8-9-32-16/h10-13H,2-9H2,1H3,(H2,23,24,25)/p+1.
What are the key properties of 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine?
8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine has a molecular weight of 570.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]-7H-purin-9-ium-6-amine is sourced from PubChem (CID 59581208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).