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

C15H15F3N8 — CID 131963286

IUPAC6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESFC(F)(F)c1nc(N2CCCN(c3cccnn3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C15H15F3N8/c16-15(17,18)14-22-12-11(19-9-20-12)13(23-14)26-6-2-5-25(7-8-26)10-3-1-4-21-24-10/h1,3-4,9H,2,5-8H2,(H,19,20,22,23)
InChIKeySFLCJJFJPDQPMY-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.88
Rot. Bonds2

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

6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine (PubChem CID 131963286) has the molecular formula C15H15F3N8 and a molecular weight of 364.34 g/mol. Its IUPAC name is 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
PubChem CID131963286
Molecular FormulaC15H15F3N8
Molecular Weight364.34 g/mol
Exact Mass364.14
IUPAC Name6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESFC(F)(F)c1nc(N2CCCN(c3cccnn3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C15H15F3N8/c16-15(17,18)14-22-12-11(19-9-20-12)13(23-14)26-6-2-5-25(7-8-26)10-3-1-4-21-24-10/h1,3-4,9H,2,5-8H2,(H,19,20,22,23)
InChIKeySFLCJJFJPDQPMY-UHFFFAOYSA-N
XLogP1.88
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 119049633
6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119049699
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119041060
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-(azocan-1-yl)-N-methyl-7H-purin-2-amine
CID 114783608
(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
CID 124874313
6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
CID 163350765
2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 104787339
4-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 135231331

Frequently Asked Questions

What is the IUPAC name of 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
The IUPAC name of 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine (CID 131963286) is 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
The canonical SMILES for 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine is FC(F)(F)c1nc(N2CCCN(c3cccnn3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
The InChIKey is SFLCJJFJPDQPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N8/c16-15(17,18)14-22-12-11(19-9-20-12)13(23-14)26-6-2-5-25(7-8-26)10-3-1-4-21-24-10/h1,3-4,9H,2,5-8H2,(H,19,20,22,23).
What are the key properties of 6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine has a molecular weight of 364.34 g/mol, XLogP of 1.88, 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-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 131963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).