4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde

C25H25FN6O4 — CID 51347788

IUPAC4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1-c1ccco1)OCO3)n2CCC1CCN(C=O)CC1
InChIInChI=1S/C25H25FN6O4/c26-25-29-23(27)22-24(30-25)32(8-5-15-3-6-31(13-33)7-4-15)21(28-22)11-16-10-19-20(36-14-35-19)12-17(16)18-2-1-9-34-18/h1-2,9-10,12-13,15H,3-8,11,14H2,(H2,27,29,30)
InChIKeyCDJPMRULPNWUCL-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.39
Rot. Bonds7

About 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 51347788) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID51347788
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1-c1ccco1)OCO3)n2CCC1CCN(C=O)CC1
InChIInChI=1S/C25H25FN6O4/c26-25-29-23(27)22-24(30-25)32(8-5-15-3-6-31(13-33)7-4-15)21(28-22)11-16-10-19-20(36-14-35-19)12-17(16)18-2-1-9-34-18/h1-2,9-10,12-13,15H,3-8,11,14H2,(H2,27,29,30)
InChIKeyCDJPMRULPNWUCL-UHFFFAOYSA-N
XLogP3.39
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde (CID 51347788) is 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1-c1ccco1)OCO3)n2CCC1CCN(C=O)CC1.
What is the InChIKey of 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is CDJPMRULPNWUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c26-25-29-23(27)22-24(30-25)32(8-5-15-3-6-31(13-33)7-4-15)21(28-22)11-16-10-19-20(36-14-35-19)12-17(16)18-2-1-9-34-18/h1-2,9-10,12-13,15H,3-8,11,14H2,(H2,27,29,30).
What are the key properties of 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 492.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 51347788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).