N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide

C23H22FN5O2 — CID 44582190

IUPACN-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
SMILESCn1c(=O)n(CC(=O)N(CCF)Cc2ccccc2)c2nc(-c3ccccc3)ncc21
InChIInChI=1S/C23H22FN5O2/c1-27-19-14-25-21(18-10-6-3-7-11-18)26-22(19)29(23(27)31)16-20(30)28(13-12-24)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3
InChIKeyUKGQKDFXYMGKDT-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.80
Rot. Bonds7

About N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide

N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide (PubChem CID 44582190) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
PubChem CID44582190
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
SMILESCn1c(=O)n(CC(=O)N(CCF)Cc2ccccc2)c2nc(-c3ccccc3)ncc21
InChIInChI=1S/C23H22FN5O2/c1-27-19-14-25-21(18-10-6-3-7-11-18)26-22(19)29(23(27)31)16-20(30)28(13-12-24)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3
InChIKeyUKGQKDFXYMGKDT-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide?
The IUPAC name of N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide (CID 44582190) is N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide.
What is the SMILES notation for N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide?
The canonical SMILES for N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide is Cn1c(=O)n(CC(=O)N(CCF)Cc2ccccc2)c2nc(-c3ccccc3)ncc21.
What is the InChIKey of N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide?
The InChIKey is UKGQKDFXYMGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-27-19-14-25-21(18-10-6-3-7-11-18)26-22(19)29(23(27)31)16-20(30)28(13-12-24)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide?
N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide has a molecular weight of 419.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide is sourced from PubChem (CID 44582190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).