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

C25H27FN8O3 — CID 51348371

IUPAC1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C25H27FN8O3/c1-14(35)33-7-2-3-15(12-33)5-8-34-21(29-22-23(27)30-25(26)31-24(22)34)10-16-9-19-20(37-13-36-19)11-17(16)18-4-6-28-32-18/h4,6,9,11,15H,2-3,5,7-8,10,12-13H2,1H3,(H,28,32)(H2,27,30,31)
InChIKeyKOLZKFKNNOZFJE-UHFFFAOYSA-N
MW506.54 g/mol
LogP2.91
Rot. Bonds6

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

1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51348371) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51348371
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C25H27FN8O3/c1-14(35)33-7-2-3-15(12-33)5-8-34-21(29-22-23(27)30-25(26)31-24(22)34)10-16-9-19-20(37-13-36-19)11-17(16)18-4-6-28-32-18/h4,6,9,11,15H,2-3,5,7-8,10,12-13H2,1H3,(H,28,32)(H2,27,30,31)
InChIKeyKOLZKFKNNOZFJE-UHFFFAOYSA-N
XLogP2.91
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51348371) is 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)nc(F)nc32)C1.
What is the InChIKey of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is KOLZKFKNNOZFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-14(35)33-7-2-3-15(12-33)5-8-34-21(29-22-23(27)30-25(26)31-24(22)34)10-16-9-19-20(37-13-36-19)11-17(16)18-4-6-28-32-18/h4,6,9,11,15H,2-3,5,7-8,10,12-13H2,1H3,(H,28,32)(H2,27,30,31).
What are the key properties of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 506.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51348371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).