2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one

C13H10ClFN4O — CID 172635974

IUPAC2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c2cnc(Cl)nc21
InChIInChI=1S/C13H10ClFN4O/c1-18-11-10(6-16-12(14)17-11)19(13(18)20)7-8-2-4-9(15)5-3-8/h2-6H,7H2,1H3
InChIKeyGNALVBJBXYBBGR-UHFFFAOYSA-N
MW292.70 g/mol
LogP1.97
Rot. Bonds2

About 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one

2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one (PubChem CID 172635974) has the molecular formula C13H10ClFN4O and a molecular weight of 292.70 g/mol. Its IUPAC name is 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one.

Molecular Properties

Compound Name2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
PubChem CID172635974
Molecular FormulaC13H10ClFN4O
Molecular Weight292.70 g/mol
Exact Mass292.05
IUPAC Name2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c2cnc(Cl)nc21
InChIInChI=1S/C13H10ClFN4O/c1-18-11-10(6-16-12(14)17-11)19(13(18)20)7-8-2-4-9(15)5-3-8/h2-6H,7H2,1H3
InChIKeyGNALVBJBXYBBGR-UHFFFAOYSA-N
XLogP1.97
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
CID 175142908
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
N-ethyl-2-[2-(4-fluorophenyl)-9-methyl-8-oxopurin-7-yl]-N-phenylacetamide
CID 22617792
(7R)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892974
(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892973
1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 41240417
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one?
The IUPAC name of 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one (CID 172635974) is 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one.
What is the SMILES notation for 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one?
The canonical SMILES for 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one is Cn1c(=O)n(Cc2ccc(F)cc2)c2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one?
The InChIKey is GNALVBJBXYBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O/c1-18-11-10(6-16-12(14)17-11)19(13(18)20)7-8-2-4-9(15)5-3-8/h2-6H,7H2,1H3.
What are the key properties of 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one?
2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one has a molecular weight of 292.70 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one is sourced from PubChem (CID 172635974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).