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

C21H27N6O3S+ — CID 91206711

IUPAC4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C=O)CC2)c1
InChIInChI=1S/C21H26N6O3S/c1-29-15-3-4-16(30-2)17(11-15)31-21-24-18-19(22)23-12-27(20(18)25-21)10-7-14-5-8-26(13-28)9-6-14/h3-4,11-14H,5-10H2,1-2H3,(H2,22,24,25)/p+1
InChIKeyQBSDLJRXSPFTKN-UHFFFAOYSA-O
MW443.55 g/mol
LogP2.25
Rot. Bonds8

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

4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 91206711) has the molecular formula C21H27N6O3S+ and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID91206711
Molecular FormulaC21H27N6O3S+
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C=O)CC2)c1
InChIInChI=1S/C21H26N6O3S/c1-29-15-3-4-16(30-2)17(11-15)31-21-24-18-19(22)23-12-27(20(18)25-21)10-7-14-5-8-26(13-28)9-6-14/h3-4,11-14H,5-10H2,1-2H3,(H2,22,24,25)/p+1
InChIKeyQBSDLJRXSPFTKN-UHFFFAOYSA-O
XLogP2.25
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.25
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-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 90996983
tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 91098489
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine
CID 76642885
2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91121103
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-9-ium-9-yl]ethyl]piperidine-1-carbaldehyde
CID 59581183
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
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
1-[(2,5-dimethoxyphenyl)sulfanylmethyl]piperazine
CID 117033913
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde (CID 91206711) is 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde is COc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCC2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is QBSDLJRXSPFTKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N6O3S/c1-29-15-3-4-16(30-2)17(11-15)31-21-24-18-19(22)23-12-27(20(18)25-21)10-7-14-5-8-26(13-28)9-6-14/h3-4,11-14H,5-10H2,1-2H3,(H2,22,24,25)/p+1.
What are the key properties of 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 443.55 g/mol, XLogP of 2.25, 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-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 91206711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).