2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide

C16H16FN5O3 — CID 55576879

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCc1cccc(F)c1)c(=O)n2C
InChIInChI=1S/C16H16FN5O3/c1-20-9-19-14-13(20)15(24)22(16(25)21(14)2)8-12(23)18-7-10-4-3-5-11(17)6-10/h3-6,9H,7-8H2,1-2H3,(H,18,23)
InChIKeyMPYRGGIGRGCUFZ-UHFFFAOYSA-N
MW345.33 g/mol
LogP-0.11
Rot. Bonds4

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 55576879) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID55576879
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCc1cccc(F)c1)c(=O)n2C
InChIInChI=1S/C16H16FN5O3/c1-20-9-19-14-13(20)15(24)22(16(25)21(14)2)8-12(23)18-7-10-4-3-5-11(17)6-10/h3-6,9H,7-8H2,1-2H3,(H,18,23)
InChIKeyMPYRGGIGRGCUFZ-UHFFFAOYSA-N
XLogP-0.11
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 52702703
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894420
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55843738
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide (CID 55576879) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide is Cn1cnc2c1c(=O)n(CC(=O)NCc1cccc(F)c1)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is MPYRGGIGRGCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-20-9-19-14-13(20)15(24)22(16(25)21(14)2)8-12(23)18-7-10-4-3-5-11(17)6-10/h3-6,9H,7-8H2,1-2H3,(H,18,23).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 345.33 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 55576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).