6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

C23H18FN5O3 — CID 16615242

IUPAC6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4F)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C23H18FN5O3/c1-14(30)12-28-21(31)19-20(26(2)23(28)32)25-22-27(19)13-18(15-8-4-3-5-9-15)29(22)17-11-7-6-10-16(17)24/h3-11,13H,12H2,1-2H3
InChIKeyHKLIVSHYRCHECS-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.53
Rot. Bonds4

About 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16615242) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16615242
Molecular FormulaC23H18FN5O3
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC Name6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4F)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C23H18FN5O3/c1-14(30)12-28-21(31)19-20(26(2)23(28)32)25-22-27(19)13-18(15-8-4-3-5-9-15)29(22)17-11-7-6-10-16(17)24/h3-11,13H,12H2,1-2H3
InChIKeyHKLIVSHYRCHECS-UHFFFAOYSA-N
XLogP2.53
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-ethylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626984
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
CID 16626855
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
6-(2-ethylphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183567
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
6-(2,4-dimethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623625
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623809
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 82018385
6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018390
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
CID 7214024

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16615242) is 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is CC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4F)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is HKLIVSHYRCHECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3/c1-14(30)12-28-21(31)19-20(26(2)23(28)32)25-22-27(19)13-18(15-8-4-3-5-9-15)29(22)17-11-7-6-10-16(17)24/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 431.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16615242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).