N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide

C24H24FN5O2 — CID 25256783

IUPACN-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC[18F])c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C24H24FN5O2/c1-2-28(16-18-9-5-3-6-10-18)21(31)17-30-23-20(29(14-13-25)24(30)32)15-26-22(27-23)19-11-7-4-8-12-19/h3-12,15H,2,13-14,16-17H2,1H3/i25-1
InChIKeyDCRSPOGUAKBGJJ-FNNGWQQSSA-N
MW432.49 g/mol
LogP3.28
Rot. Bonds8

About N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide

N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide (PubChem CID 25256783) has the molecular formula C24H24FN5O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide
PubChem CID25256783
Molecular FormulaC24H24FN5O2
Molecular Weight432.49 g/mol
Exact Mass432.19
IUPAC NameN-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC[18F])c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C24H24FN5O2/c1-2-28(16-18-9-5-3-6-10-18)21(31)17-30-23-20(29(14-13-25)24(30)32)15-26-22(27-23)19-11-7-4-8-12-19/h3-12,15H,2,13-14,16-17H2,1H3/i25-1
InChIKeyDCRSPOGUAKBGJJ-FNNGWQQSSA-N
XLogP3.28
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 53474010
N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 53474011
N-methyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 53474095
1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide (CID 25256783) is N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide is CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC[18F])c2cnc(-c3ccccc3)nc21.
What is the InChIKey of N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide?
The InChIKey is DCRSPOGUAKBGJJ-FNNGWQQSSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-2-28(16-18-9-5-3-6-10-18)21(31)17-30-23-20(29(14-13-25)24(30)32)15-26-22(27-23)19-11-7-4-8-12-19/h3-12,15H,2,13-14,16-17H2,1H3/i25-1.
What are the key properties of N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide?
N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide has a molecular weight of 432.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[7-(2-(18F)fluoroethyl)-8-oxo-2-phenylpurin-9-yl]acetamide is sourced from PubChem (CID 25256783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).