4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde

C23H24N8O3S — CID 87274869

IUPAC4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCC1CCN(C=O)CC1
InChIInChI=1S/C23H24N8O3S/c24-21-20-22(26-11-25-21)31(8-4-14-2-6-30(12-32)7-3-14)23(28-20)35-19-10-18-17(33-13-34-18)9-15(19)16-1-5-27-29-16/h1,5,9-12,14H,2-4,6-8,13H2,(H,27,29)(H2,24,25,26)
InChIKeyCIKNLLVWUGJROT-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.94
Rot. Bonds7

About 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 87274869) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID87274869
Molecular FormulaC23H24N8O3S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCC1CCN(C=O)CC1
InChIInChI=1S/C23H24N8O3S/c24-21-20-22(26-11-25-21)31(8-4-14-2-6-30(12-32)7-3-14)23(28-20)35-19-10-18-17(33-13-34-18)9-15(19)16-1-5-27-29-16/h1,5,9-12,14H,2-4,6-8,13H2,(H,27,29)(H2,24,25,26)
InChIKeyCIKNLLVWUGJROT-UHFFFAOYSA-N
XLogP2.94
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde (CID 87274869) is 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCC1CCN(C=O)CC1.
What is the InChIKey of 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is CIKNLLVWUGJROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3S/c24-21-20-22(26-11-25-21)31(8-4-14-2-6-30(12-32)7-3-14)23(28-20)35-19-10-18-17(33-13-34-18)9-15(19)16-1-5-27-29-16/h1,5,9-12,14H,2-4,6-8,13H2,(H,27,29)(H2,24,25,26).
What are the key properties of 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 492.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87274869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).