1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone

C21H24BrN6O3S+ — CID 68520646

IUPAC1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC[N+]2(N)C(Sc3cc4c(cc3Br)OCO4)=Nc3cncnc32)CC1
InChIInChI=1S/C21H24BrN6O3S/c1-13(29)27-5-2-14(3-6-27)4-7-28(23)20-16(10-24-11-25-20)26-21(28)32-19-9-18-17(8-15(19)22)30-12-31-18/h8-11,14H,2-7,12,23H2,1H3/q+1
InChIKeyBTZRDENTIHINAZ-UHFFFAOYSA-N
MW520.43 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 68520646) has the molecular formula C21H24BrN6O3S+ and a molecular weight of 520.43 g/mol. Its IUPAC name is 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID68520646
Molecular FormulaC21H24BrN6O3S+
Molecular Weight520.43 g/mol
Exact Mass519.08
IUPAC Name1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC[N+]2(N)C(Sc3cc4c(cc3Br)OCO4)=Nc3cncnc32)CC1
InChIInChI=1S/C21H24BrN6O3S/c1-13(29)27-5-2-14(3-6-27)4-7-28(23)20-16(10-24-11-25-20)26-21(28)32-19-9-18-17(8-15(19)22)30-12-31-18/h8-11,14H,2-7,12,23H2,1H3/q+1
InChIKeyBTZRDENTIHINAZ-UHFFFAOYSA-N
XLogP3.59
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 53373728
[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
[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68772972
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
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 70980427
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
CID 91167911
[(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
tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70927329
1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methoxyethanone
CID 42613297
1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 70979431
5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide
CID 123650789
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate
CID 123623022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone (CID 68520646) is 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CC[N+]2(N)C(Sc3cc4c(cc3Br)OCO4)=Nc3cncnc32)CC1.
What is the InChIKey of 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is BTZRDENTIHINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN6O3S/c1-13(29)27-5-2-14(3-6-27)4-7-28(23)20-16(10-24-11-25-20)26-21(28)32-19-9-18-17(8-15(19)22)30-12-31-18/h8-11,14H,2-7,12,23H2,1H3/q+1.
What are the key properties of 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 520.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[9-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-ium-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68520646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).