N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide

C23H22FN5O2 — CID 44582189

IUPACN-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCF)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C23H22FN5O2/c1-27(15-17-8-4-2-5-9-17)20(30)16-29-22-19(28(13-12-24)23(29)31)14-25-21(26-22)18-10-6-3-7-11-18/h2-11,14H,12-13,15-16H2,1H3
InChIKeyQJZDLHWHIBNCJV-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.89
Rot. Bonds7

About N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide

N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide (PubChem CID 44582189) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide
PubChem CID44582189
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCF)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C23H22FN5O2/c1-27(15-17-8-4-2-5-9-17)20(30)16-29-22-19(28(13-12-24)23(29)31)14-25-21(26-22)18-10-6-3-7-11-18/h2-11,14H,12-13,15-16H2,1H3
InChIKeyQJZDLHWHIBNCJV-UHFFFAOYSA-N
XLogP2.89
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide (CID 44582189) is N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCF)c2cnc(-c3ccccc3)nc21.
What is the InChIKey of N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide?
The InChIKey is QJZDLHWHIBNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-27(15-17-8-4-2-5-9-17)20(30)16-29-22-19(28(13-12-24)23(29)31)14-25-21(26-22)18-10-6-3-7-11-18/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide?
N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide has a molecular weight of 419.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-(2-fluoroethyl)-8-oxo-2-phenylpurin-9-yl]-N-methylacetamide is sourced from PubChem (CID 44582189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).