4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde

C23H24N6O2S — CID 87274716

IUPAC4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCC2
InChIInChI=1S/C23H24N6O2S/c1-2-16-11-17-6-10-31-18(17)12-19(16)32-23-27-20-21(24)25-13-26-22(20)29(23)9-5-15-3-7-28(14-30)8-4-15/h1,11-15H,3-10H2,(H2,24,25,26)
InChIKeyUSAVTNFJFDRSON-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.73
Rot. Bonds6

About 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 87274716) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID87274716
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCC2
InChIInChI=1S/C23H24N6O2S/c1-2-16-11-17-6-10-31-18(17)12-19(16)32-23-27-20-21(24)25-13-26-22(20)29(23)9-5-15-3-7-28(14-30)8-4-15/h1,11-15H,3-10H2,(H2,24,25,26)
InChIKeyUSAVTNFJFDRSON-UHFFFAOYSA-N
XLogP2.73
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[[5-(1,3-oxazol-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 67115498
1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 88852923
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274714
3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
CID 90073357
(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal
CID 89157134
9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
CID 88852978
[(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
9-(3-aminopropyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274785
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
CID 90073015
6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
CID 123937591
3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide
CID 89036667

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde (CID 87274716) is 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCC2.
What is the InChIKey of 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is USAVTNFJFDRSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-2-16-11-17-6-10-31-18(17)12-19(16)32-23-27-20-21(24)25-13-26-22(20)29(23)9-5-15-3-7-28(14-30)8-4-15/h1,11-15H,3-10H2,(H2,24,25,26).
What are the key properties of 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 448.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-8-[(5-ethynyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87274716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).