[2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium

C23H29N6O3STl — CID 144708956

IUPAC[2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium
SMILESCCC(=O)N1CCC(CCn2c(Sc3cc(OC)c(OC)cc3[Tl])nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H29N6O3S.Tl/c1-4-19(30)28-10-7-15(8-11-28)9-12-29-22-20(21(24)25-14-26-22)27-23(29)33-16-5-6-17(31-2)18(13-16)32-3;/h6,13-15H,4,7-12H2,1-3H3,(H2,24,25,26);
InChIKeyADFNNXAAUPMQAJ-UHFFFAOYSA-N
MW673.97 g/mol
LogP2.41
Rot. Bonds8

About [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium

[2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium (PubChem CID 144708956) has the molecular formula C23H29N6O3STl and a molecular weight of 673.97 g/mol. Its IUPAC name is [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium.

Molecular Properties

Compound Name[2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium
PubChem CID144708956
Molecular FormulaC23H29N6O3STl
Molecular Weight673.97 g/mol
Exact Mass674.18
IUPAC Name[2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium
SMILESCCC(=O)N1CCC(CCn2c(Sc3cc(OC)c(OC)cc3[Tl])nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H29N6O3S.Tl/c1-4-19(30)28-10-7-15(8-11-28)9-12-29-22-20(21(24)25-14-26-22)27-23(29)33-16-5-6-17(31-2)18(13-16)32-3;/h6,13-15H,4,7-12H2,1-3H3,(H2,24,25,26);
InChIKeyADFNNXAAUPMQAJ-UHFFFAOYSA-N
XLogP2.41
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.97
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium with MolForge

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Related Compounds

1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one
CID 143807164
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
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
(2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 59580989
(2S)-1-[4-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 126514198
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
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
CID 89319780
CID 89319780
tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
CID 89419685
1-[4-[2-[6-amino-8-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 67115498
[(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68519768
[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate
CID 89157172

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium?
The IUPAC name of [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium (CID 144708956) is [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium.
What is the SMILES notation for [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium?
The canonical SMILES for [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium is CCC(=O)N1CCC(CCn2c(Sc3cc(OC)c(OC)cc3[Tl])nc3c(N)ncnc32)CC1.
What is the InChIKey of [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium?
The InChIKey is ADFNNXAAUPMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6O3S.Tl/c1-4-19(30)28-10-7-15(8-11-28)9-12-29-22-20(21(24)25-14-26-22)27-23(29)33-16-5-6-17(31-2)18(13-16)32-3;/h6,13-15H,4,7-12H2,1-3H3,(H2,24,25,26);.
What are the key properties of [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium?
[2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium has a molecular weight of 673.97 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-amino-9-[2-(1-propanoylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-4,5-dimethoxyphenyl]thallium is sourced from PubChem (CID 144708956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).