3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one

C24H27FN4O4 — CID 18473596

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one
SMILESCOc1ccc(CN2CNC(=O)c3[nH]c(C(C)(C)OCc4ccc(F)cc4)nc32)cc1OC
InChIInChI=1S/C24H27FN4O4/c1-24(2,33-13-15-5-8-17(25)9-6-15)23-27-20-21(28-23)29(14-26-22(20)30)12-16-7-10-18(31-3)19(11-16)32-4/h5-11H,12-14H2,1-4H3,(H,26,30)(H,27,28)
InChIKeyPEJCWRJTFMKMIO-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.73
Rot. Bonds8

About 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one

3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one (PubChem CID 18473596) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one
PubChem CID18473596
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one
SMILESCOc1ccc(CN2CNC(=O)c3[nH]c(C(C)(C)OCc4ccc(F)cc4)nc32)cc1OC
InChIInChI=1S/C24H27FN4O4/c1-24(2,33-13-15-5-8-17(25)9-6-15)23-27-20-21(28-23)29(14-26-22(20)30)12-16-7-10-18(31-3)19(11-16)32-4/h5-11H,12-14H2,1-4H3,(H,26,30)(H,27,28)
InChIKeyPEJCWRJTFMKMIO-UHFFFAOYSA-N
XLogP3.73
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
CID 135481044
(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125128811
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
1-[(3,4-dimethoxyphenyl)methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 141173385
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine
CID 54170215
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
3-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1,3-oxazolidin-2-one
CID 154721473
1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione
CID 90395251
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 4720336
2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135484550
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dihydrobenzimidazole
CID 141432364

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one (CID 18473596) is 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one is COc1ccc(CN2CNC(=O)c3[nH]c(C(C)(C)OCc4ccc(F)cc4)nc32)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one?
The InChIKey is PEJCWRJTFMKMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-24(2,33-13-15-5-8-17(25)9-6-15)23-27-20-21(28-23)29(14-26-22(20)30)12-16-7-10-18(31-3)19(11-16)32-4/h5-11H,12-14H2,1-4H3,(H,26,30)(H,27,28).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one?
3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one has a molecular weight of 454.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-2,7-dihydro-1H-purin-6-one is sourced from PubChem (CID 18473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).