6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione

C19H18FN5O3 — CID 7214024

IUPAC6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4F)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H18FN5O3/c1-10-9-23-15-16(21-18(23)24(10)14-8-6-5-7-13(14)20)22(4)19(28)25(17(15)27)11(2)12(3)26/h5-9,11H,1-4H3/t11-/m0/s1
InChIKeyHNDGPSOUNWTHGE-NSHDSACASA-N
MW383.38 g/mol
LogP1.74
Rot. Bonds3

About 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione

6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 7214024) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
PubChem CID7214024
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4F)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H18FN5O3/c1-10-9-23-15-16(21-18(23)24(10)14-8-6-5-7-13(14)20)22(4)19(28)25(17(15)27)11(2)12(3)26/h5-9,11H,1-4H3/t11-/m0/s1
InChIKeyHNDGPSOUNWTHGE-NSHDSACASA-N
XLogP1.74
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 16615407
6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183567
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 6485497
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6462558
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
2,4,7-trimethyl-6-[2-(2-methylpropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 7586077
6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615242
methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586079
ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586080

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione (CID 7214024) is 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione is CC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4F)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is HNDGPSOUNWTHGE-NSHDSACASA-N. The full InChI is InChI=1S/C19H18FN5O3/c1-10-9-23-15-16(21-18(23)24(10)14-8-6-5-7-13(14)20)22(4)19(28)25(17(15)27)11(2)12(3)26/h5-9,11H,1-4H3/t11-/m0/s1.
What are the key properties of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione?
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 383.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7214024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).