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

C22H21FN6O3 — CID 51347489

IUPAC1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCN1CCC(=O)C1)OCO2
InChIInChI=1S/C22H21FN6O3/c1-2-13-8-16-17(32-12-31-16)9-14(13)10-18-25-19-20(24)26-22(23)27-21(19)29(18)6-3-5-28-7-4-15(30)11-28/h1,8-9H,3-7,10-12H2,(H2,24,26,27)
InChIKeyNFSWEPIREHFVIA-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.51
Rot. Bonds6

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

1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one (PubChem CID 51347489) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one
PubChem CID51347489
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCN1CCC(=O)C1)OCO2
InChIInChI=1S/C22H21FN6O3/c1-2-13-8-16-17(32-12-31-16)9-14(13)10-18-25-19-20(24)26-22(23)27-21(19)29(18)6-3-5-28-7-4-15(30)11-28/h1,8-9H,3-7,10-12H2,(H2,24,26,27)
InChIKeyNFSWEPIREHFVIA-UHFFFAOYSA-N
XLogP1.51
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one?
The IUPAC name of 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one (CID 51347489) is 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one?
The canonical SMILES for 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one is C#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCN1CCC(=O)C1)OCO2.
What is the InChIKey of 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one?
The InChIKey is NFSWEPIREHFVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-2-13-8-16-17(32-12-31-16)9-14(13)10-18-25-19-20(24)26-22(23)27-21(19)29(18)6-3-5-28-7-4-15(30)11-28/h1,8-9H,3-7,10-12H2,(H2,24,26,27).
What are the key properties of 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one?
1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one has a molecular weight of 436.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]propyl]pyrrolidin-3-one is sourced from PubChem (CID 51347489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).