6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide

C22H23FN8O3 — CID 67116094

IUPAC6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
SMILESNC(=O)CCCCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H23FN8O3/c23-22-28-20(25)19-21(29-22)31(7-3-1-2-4-17(24)32)18(27-19)9-12-8-15-16(34-11-33-15)10-13(12)14-5-6-26-30-14/h5-6,8,10H,1-4,7,9,11H2,(H2,24,32)(H,26,30)(H2,25,28,29)
InChIKeyFICNSNZWZOPORI-UHFFFAOYSA-N
MW466.48 g/mol
LogP2.30
Rot. Bonds9

About 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide

6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide (PubChem CID 67116094) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide.

Molecular Properties

Compound Name6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
PubChem CID67116094
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
SMILESNC(=O)CCCCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H23FN8O3/c23-22-28-20(25)19-21(29-22)31(7-3-1-2-4-17(24)32)18(27-19)9-12-8-15-16(34-11-33-15)10-13(12)14-5-6-26-30-14/h5-6,8,10H,1-4,7,9,11H2,(H2,24,32)(H,26,30)(H2,25,28,29)
InChIKeyFICNSNZWZOPORI-UHFFFAOYSA-N
XLogP2.30
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
The IUPAC name of 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide (CID 67116094) is 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide.
What is the SMILES notation for 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
The canonical SMILES for 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide is NC(=O)CCCCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
The InChIKey is FICNSNZWZOPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O3/c23-22-28-20(25)19-21(29-22)31(7-3-1-2-4-17(24)32)18(27-19)9-12-8-15-16(34-11-33-15)10-13(12)14-5-6-26-30-14/h5-6,8,10H,1-4,7,9,11H2,(H2,24,32)(H,26,30)(H2,25,28,29).
What are the key properties of 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide?
6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide has a molecular weight of 466.48 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide is sourced from PubChem (CID 67116094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).