6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide

C23H25N7O2S — CID 67115801

IUPAC6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide
SMILESNC(=O)CCCCCn1c(Sc2cc3c(cc2-c2ncco2)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C23H25N7O2S/c24-18(31)7-2-1-3-9-30-21-19(20(25)27-13-28-21)29-23(30)33-17-12-15-6-4-5-14(15)11-16(17)22-26-8-10-32-22/h8,10-13H,1-7,9H2,(H2,24,31)(H2,25,27,28)
InChIKeyQSDWEUIRSDRGEW-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.75
Rot. Bonds9

About 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide

6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide (PubChem CID 67115801) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide.

Molecular Properties

Compound Name6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide
PubChem CID67115801
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide
SMILESNC(=O)CCCCCn1c(Sc2cc3c(cc2-c2ncco2)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C23H25N7O2S/c24-18(31)7-2-1-3-9-30-21-19(20(25)27-13-28-21)29-23(30)33-17-12-15-6-4-5-14(15)11-16(17)22-26-8-10-32-22/h8,10-13H,1-7,9H2,(H2,24,31)(H2,25,27,28)
InChIKeyQSDWEUIRSDRGEW-UHFFFAOYSA-N
XLogP3.75
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide?
The IUPAC name of 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide (CID 67115801) is 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide.
What is the SMILES notation for 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide?
The canonical SMILES for 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide is NC(=O)CCCCCn1c(Sc2cc3c(cc2-c2ncco2)CCC3)nc2c(N)ncnc21.
What is the InChIKey of 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide?
The InChIKey is QSDWEUIRSDRGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c24-18(31)7-2-1-3-9-30-21-19(20(25)27-13-28-21)29-23(30)33-17-12-15-6-4-5-14(15)11-16(17)22-26-8-10-32-22/h8,10-13H,1-7,9H2,(H2,24,31)(H2,25,27,28).
What are the key properties of 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide?
6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide has a molecular weight of 463.57 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide is sourced from PubChem (CID 67115801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).