7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C22H26FN5O4 — CID 3070237

IUPAC7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O
InChIInChI=1S/C22H26FN5O4/c1-25-20-18(21(31)26(2)22(25)32)28(13-24-20)12-17(29)11-27-9-7-15(8-10-27)19(30)14-3-5-16(23)6-4-14/h3-6,13,15,17,29H,7-12H2,1-2H3
InChIKeyZXQATPZVUGMLSH-UHFFFAOYSA-N
MW443.48 g/mol
LogP0.53
Rot. Bonds6

About 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3070237) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3070237
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O
InChIInChI=1S/C22H26FN5O4/c1-25-20-18(21(31)26(2)22(25)32)28(13-24-20)12-17(29)11-27-9-7-15(8-10-27)19(30)14-3-5-16(23)6-4-14/h3-6,13,15,17,29H,7-12H2,1-2H3
InChIKeyZXQATPZVUGMLSH-UHFFFAOYSA-N
XLogP0.53
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 58493538
7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 134024214
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 70058100
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
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
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 3070237) is 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O.
What is the InChIKey of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZXQATPZVUGMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-25-20-18(21(31)26(2)22(25)32)28(13-24-20)12-17(29)11-27-9-7-15(8-10-27)19(30)14-3-5-16(23)6-4-14/h3-6,13,15,17,29H,7-12H2,1-2H3.
What are the key properties of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 443.48 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3070237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).