4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde

C21H26BrN6O3S+ — CID 90996983

IUPAC4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
SMILESCOc1cc(Br)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C21H25BrN6O3S/c1-30-15-9-14(22)17(10-16(15)31-2)32-21-25-18-19(23)24-11-28(20(18)26-21)8-5-13-3-6-27(12-29)7-4-13/h9-13H,3-8H2,1-2H3,(H2,23,25,26)/p+1
InChIKeyIFUXHZKWYAWXGZ-UHFFFAOYSA-O
MW522.45 g/mol
LogP3.02
Rot. Bonds8

About 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 90996983) has the molecular formula C21H26BrN6O3S+ and a molecular weight of 522.45 g/mol. Its IUPAC name is 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID90996983
Molecular FormulaC21H26BrN6O3S+
Molecular Weight522.45 g/mol
Exact Mass521.10
IUPAC Name4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
SMILESCOc1cc(Br)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C21H25BrN6O3S/c1-30-15-9-14(22)17(10-16(15)31-2)32-21-25-18-19(23)24-11-28(20(18)26-21)8-5-13-3-6-27(12-29)7-4-13/h9-13H,3-8H2,1-2H3,(H2,23,25,26)/p+1
InChIKeyIFUXHZKWYAWXGZ-UHFFFAOYSA-O
XLogP3.02
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 91206711
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-9-ium-9-yl]ethyl]piperidine-1-carbaldehyde
CID 59581183
tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 91098489
[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
[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
benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 90722540
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine
CID 91497626
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]-7H-purin-3-ium-6-amine
CID 91449442
(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
2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91075624
4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 158781663
4-[2-[4-amino-2-(2-iodo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
CID 88901824

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde (CID 90996983) is 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde is COc1cc(Br)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C=O)CC2)cc1OC.
What is the InChIKey of 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is IFUXHZKWYAWXGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN6O3S/c1-30-15-9-14(22)17(10-16(15)31-2)32-21-25-18-19(23)24-11-28(20(18)26-21)8-5-13-3-6-27(12-29)7-4-13/h9-13H,3-8H2,1-2H3,(H2,23,25,26)/p+1.
What are the key properties of 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 522.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 90996983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).