1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one

C24H24FN7O4 — CID 67115665

IUPAC1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN2CCC(=O)C2)OCO3)o1
InChIInChI=1S/C24H24FN7O4/c1-13-10-27-23(36-13)16-9-18-17(34-12-35-18)7-14(16)8-19-28-20-21(26)29-24(25)30-22(20)32(19)5-2-4-31-6-3-15(33)11-31/h7,9-10H,2-6,8,11-12H2,1H3,(H2,26,29,30)
InChIKeyMEJKKUPPPAFLCW-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.50
Rot. Bonds7

About 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one

1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one (PubChem CID 67115665) has the molecular formula C24H24FN7O4 and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one
PubChem CID67115665
Molecular FormulaC24H24FN7O4
Molecular Weight493.50 g/mol
Exact Mass493.19
IUPAC Name1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN2CCC(=O)C2)OCO3)o1
InChIInChI=1S/C24H24FN7O4/c1-13-10-27-23(36-13)16-9-18-17(34-12-35-18)7-14(16)8-19-28-20-21(26)29-24(25)30-22(20)32(19)5-2-4-31-6-3-15(33)11-31/h7,9-10H,2-6,8,11-12H2,1H3,(H2,26,29,30)
InChIKeyMEJKKUPPPAFLCW-UHFFFAOYSA-N
XLogP2.50
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one?
The IUPAC name of 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one (CID 67115665) is 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one?
The canonical SMILES for 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one is Cc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN2CCC(=O)C2)OCO3)o1.
What is the InChIKey of 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one?
The InChIKey is MEJKKUPPPAFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O4/c1-13-10-27-23(36-13)16-9-18-17(34-12-35-18)7-14(16)8-19-28-20-21(26)29-24(25)30-22(20)32(19)5-2-4-31-6-3-15(33)11-31/h7,9-10H,2-6,8,11-12H2,1H3,(H2,26,29,30).
What are the key properties of 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one?
1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one has a molecular weight of 493.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]propyl]pyrrolidin-3-one is sourced from PubChem (CID 67115665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).