3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione

C22H27F3N6O2 — CID 30705314

IUPAC3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(Cc3cccc(C(F)(F)F)c3)CC1)c(=O)n2C
InChIInChI=1S/C22H27F3N6O2/c1-27-15-26-19-18(27)20(32)31(21(33)28(19)2)8-4-7-29-9-11-30(12-10-29)14-16-5-3-6-17(13-16)22(23,24)25/h3,5-6,13,15H,4,7-12,14H2,1-2H3
InChIKeyYWTNCPWRPUGEGI-UHFFFAOYSA-N
MW464.49 g/mol
LogP1.66
Rot. Bonds6

About 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione (PubChem CID 30705314) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
PubChem CID30705314
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(Cc3cccc(C(F)(F)F)c3)CC1)c(=O)n2C
InChIInChI=1S/C22H27F3N6O2/c1-27-15-26-19-18(27)20(32)31(21(33)28(19)2)8-4-7-29-9-11-30(12-10-29)14-16-5-3-6-17(13-16)22(23,24)25/h3,5-6,13,15H,4,7-12,14H2,1-2H3
InChIKeyYWTNCPWRPUGEGI-UHFFFAOYSA-N
XLogP1.66
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 15571894
3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 43052568
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 30705059
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121117975
N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 25405100

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione (CID 30705314) is 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCN1CCN(Cc3cccc(C(F)(F)F)c3)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione?
The InChIKey is YWTNCPWRPUGEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-27-15-26-19-18(27)20(32)31(21(33)28(19)2)8-4-7-29-9-11-30(12-10-29)14-16-5-3-6-17(13-16)22(23,24)25/h3,5-6,13,15H,4,7-12,14H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione has a molecular weight of 464.49 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione is sourced from PubChem (CID 30705314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).