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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Related Compounds

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CID 6433109
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7-[(1~{s})-1-(4-Fluorophenyl)ethyl]-5,5-Dimethyl-2-(Pyridin-3-Ylamino)pyrrolo[2,3-D]pyrimidin-6-One
CID 127021001
N-Benzyl-N-ethyl-2-(7-11C-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide
CID 23624221
N-benzyl-N-ethyl-2-(7-(2-fluoroethyl)-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
CID 44582188
N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-4-ylmethyl)acetamide
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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
CID 11056301
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(phenylmethyl)-N-(2-pyridinyl)acetamide
CID 648426
N-(5-Methyl-imidazo[1,2-a]pyridin-6-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9802758

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).