3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione

C20H24F3N7O2 — CID 43052568

IUPAC3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)c(=O)n2C
InChIInChI=1S/C20H24F3N7O2/c1-26-13-25-17-16(26)18(31)30(19(32)27(17)2)7-3-6-28-8-10-29(11-9-28)15-5-4-14(12-24-15)20(21,22)23/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyGVPHERBLVXMUIO-UHFFFAOYSA-N
MW451.45 g/mol
LogP1.06
Rot. Bonds5

About 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione (PubChem CID 43052568) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
PubChem CID43052568
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)c(=O)n2C
InChIInChI=1S/C20H24F3N7O2/c1-26-13-25-17-16(26)18(31)30(19(32)27(17)2)7-3-6-28-8-10-29(11-9-28)15-5-4-14(12-24-15)20(21,22)23/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyGVPHERBLVXMUIO-UHFFFAOYSA-N
XLogP1.06
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione with MolForge

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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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 30705059
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-3-one
CID 91252320
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 38559713
N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
methane;1-(3-piperidin-1-ylpropyl)-4-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
CID 157275894
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione (CID 43052568) is 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione?
The InChIKey is GVPHERBLVXMUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-26-13-25-17-16(26)18(31)30(19(32)27(17)2)7-3-6-28-8-10-29(11-9-28)15-5-4-14(12-24-15)20(21,22)23/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione has a molecular weight of 451.45 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione is sourced from PubChem (CID 43052568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).