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

C26H28FN7O4 — CID 67115647

IUPAC1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ncc(C)o3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C26H28FN7O4/c1-14-11-29-25(38-14)18-10-20-19(36-13-37-20)8-17(18)9-21-30-22-23(28)31-26(27)32-24(22)34(21)7-5-16-4-3-6-33(12-16)15(2)35/h8,10-11,16H,3-7,9,12-13H2,1-2H3,(H2,28,31,32)
InChIKeyYQRHXCDSVKMWFE-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.48
Rot. Bonds6

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

1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 67115647) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID67115647
Molecular FormulaC26H28FN7O4
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ncc(C)o3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C26H28FN7O4/c1-14-11-29-25(38-14)18-10-20-19(36-13-37-20)8-17(18)9-21-30-22-23(28)31-26(27)32-24(22)34(21)7-5-16-4-3-6-33(12-16)15(2)35/h8,10-11,16H,3-7,9,12-13H2,1-2H3,(H2,28,31,32)
InChIKeyYQRHXCDSVKMWFE-UHFFFAOYSA-N
XLogP3.48
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 67115647) is 1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ncc(C)o3)OCO4)nc3c(N)nc(F)nc32)C1.
What is the InChIKey of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is YQRHXCDSVKMWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-14-11-29-25(38-14)18-10-20-19(36-13-37-20)8-17(18)9-21-30-22-23(28)31-26(27)32-24(22)34(21)7-5-16-4-3-6-33(12-16)15(2)35/h8,10-11,16H,3-7,9,12-13H2,1-2H3,(H2,28,31,32).
What are the key properties of 1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 521.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67115647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).