7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C23H22F2N4O4 — CID 134024214

IUPAC7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H22F2N4O4/c1-27-21-19(22(31)28(2)23(27)32)29(13-26-21)11-18(30)12-33-20(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,13,18,20,30H,11-12H2,1-2H3
InChIKeyYBZSFDJPUKYSJS-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.88
Rot. Bonds7

About 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 134024214) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID134024214
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H22F2N4O4/c1-27-21-19(22(31)28(2)23(27)32)29(13-26-21)11-18(30)12-33-20(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,13,18,20,30H,11-12H2,1-2H3
InChIKeyYBZSFDJPUKYSJS-UHFFFAOYSA-N
XLogP1.88
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3070237
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 31297735
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406

Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 134024214) is 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YBZSFDJPUKYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-27-21-19(22(31)28(2)23(27)32)29(13-26-21)11-18(30)12-33-20(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,13,18,20,30H,11-12H2,1-2H3.
What are the key properties of 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 456.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 134024214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).