6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine

C13H17F3N6 — CID 167984508

IUPAC6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESCC(C)C1CNCCN1c1nc(C(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C13H17F3N6/c1-7(2)8-5-17-3-4-22(8)11-9-10(19-6-18-9)20-12(21-11)13(14,15)16/h6-8,17H,3-5H2,1-2H3,(H,18,19,20,21)
InChIKeyRQMSXLIDYFDYMX-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.81
Rot. Bonds2

About 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine

6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine (PubChem CID 167984508) has the molecular formula C13H17F3N6 and a molecular weight of 314.32 g/mol. Its IUPAC name is 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
PubChem CID167984508
Molecular FormulaC13H17F3N6
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC Name6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESCC(C)C1CNCCN1c1nc(C(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C13H17F3N6/c1-7(2)8-5-17-3-4-22(8)11-9-10(19-6-18-9)20-12(21-11)13(14,15)16/h6-8,17H,3-5H2,1-2H3,(H,18,19,20,21)
InChIKeyRQMSXLIDYFDYMX-UHFFFAOYSA-N
XLogP1.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-propylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167822538
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
(2R)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 96947194
7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 138992024
2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 118872124
6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119049699
6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 119049633
1-[4-methyl-3-(trifluoromethyl)phenyl]-2-propan-2-ylpiperazine
CID 64932305
1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine
CID 167877508
4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
CID 138999119
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-propan-2-ylpiperazine
CID 64931291
1-(3,4-dichlorophenyl)-2-propan-2-ylpiperazine
CID 64936711

Frequently Asked Questions

What is the IUPAC name of 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
The IUPAC name of 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine (CID 167984508) is 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
The canonical SMILES for 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine is CC(C)C1CNCCN1c1nc(C(F)(F)F)nc2nc[nH]c12.
What is the InChIKey of 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
The InChIKey is RQMSXLIDYFDYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-7(2)8-5-17-3-4-22(8)11-9-10(19-6-18-9)20-12(21-11)13(14,15)16/h6-8,17H,3-5H2,1-2H3,(H,18,19,20,21).
What are the key properties of 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine has a molecular weight of 314.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 167984508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).