6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine

C14H13F3N8 — CID 119049633

IUPAC6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESFC(F)(F)c1nc(N2CCN(c3cccnn3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C14H13F3N8/c15-14(16,17)13-21-11-10(18-8-19-11)12(22-13)25-6-4-24(5-7-25)9-2-1-3-20-23-9/h1-3,8H,4-7H2,(H,18,19,21,22)
InChIKeyVBXXCNFPTOYKLT-UHFFFAOYSA-N
MW350.31 g/mol
LogP1.49
Rot. Bonds2

About 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine

6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine (PubChem CID 119049633) has the molecular formula C14H13F3N8 and a molecular weight of 350.31 g/mol. Its IUPAC name is 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
PubChem CID119049633
Molecular FormulaC14H13F3N8
Molecular Weight350.31 g/mol
Exact Mass350.12
IUPAC Name6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESFC(F)(F)c1nc(N2CCN(c3cccnn3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C14H13F3N8/c15-14(16,17)13-21-11-10(18-8-19-11)12(22-13)25-6-4-24(5-7-25)9-2-1-3-20-23-9/h1-3,8H,4-7H2,(H,18,19,21,22)
InChIKeyVBXXCNFPTOYKLT-UHFFFAOYSA-N
XLogP1.49
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 131963286
6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119049699
6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119041060
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 138992024
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
6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167984508
2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
CID 117079664
6-(2-propylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167822538
6-(4-propan-2-ylpiperazin-1-yl)-7H-purin-2-amine
CID 115669377
6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
CID 23605644

Frequently Asked Questions

What is the IUPAC name of 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
The IUPAC name of 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine (CID 119049633) is 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
The canonical SMILES for 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine is FC(F)(F)c1nc(N2CCN(c3cccnn3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
The InChIKey is VBXXCNFPTOYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N8/c15-14(16,17)13-21-11-10(18-8-19-11)12(22-13)25-6-4-24(5-7-25)9-2-1-3-20-23-9/h1-3,8H,4-7H2,(H,18,19,21,22).
What are the key properties of 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine?
6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine has a molecular weight of 350.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 119049633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).