6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine

C16H17F3N8 — CID 119049699

IUPAC6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
SMILESCc1ccc(N2CCCN(c3nc(C(F)(F)F)nc4nc[nH]c34)CC2)nn1
InChIInChI=1S/C16H17F3N8/c1-10-3-4-11(25-24-10)26-5-2-6-27(8-7-26)14-12-13(21-9-20-12)22-15(23-14)16(17,18)19/h3-4,9H,2,5-8H2,1H3,(H,20,21,22,23)
InChIKeyLDBAZYNGNPNWKN-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.19
Rot. Bonds2

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

6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine (PubChem CID 119049699) has the molecular formula C16H17F3N8 and a molecular weight of 378.36 g/mol. Its IUPAC name is 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
PubChem CID119049699
Molecular FormulaC16H17F3N8
Molecular Weight378.36 g/mol
Exact Mass378.15
IUPAC Name6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
SMILESCc1ccc(N2CCCN(c3nc(C(F)(F)F)nc4nc[nH]c34)CC2)nn1
InChIInChI=1S/C16H17F3N8/c1-10-3-4-11(25-24-10)26-5-2-6-27(8-7-26)14-12-13(21-9-20-12)22-15(23-14)16(17,18)19/h3-4,9H,2,5-8H2,1H3,(H,20,21,22,23)
InChIKeyLDBAZYNGNPNWKN-UHFFFAOYSA-N
XLogP2.19
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.19
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-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 119049633
7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 138992024
6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119041060
4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
CID 138999119
7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline
CID 122147451
6-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]pyridazine-3-carbonitrile
CID 163350765
6-(azocan-1-yl)-N-methyl-7H-purin-2-amine
CID 114783608
3-methyl-6-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]pyridazine
CID 122282433
6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167984508
4-(azetidin-1-yl)-5-methyl-2-(trifluoromethyl)pyrimidine
CID 169072227

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine?
The IUPAC name of 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine (CID 119049699) is 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine?
The canonical SMILES for 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine is Cc1ccc(N2CCCN(c3nc(C(F)(F)F)nc4nc[nH]c34)CC2)nn1.
What is the InChIKey of 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine?
The InChIKey is LDBAZYNGNPNWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8/c1-10-3-4-11(25-24-10)26-5-2-6-27(8-7-26)14-12-13(21-9-20-12)22-15(23-14)16(17,18)19/h3-4,9H,2,5-8H2,1H3,(H,20,21,22,23).
What are the key properties of 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine?
6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine has a molecular weight of 378.36 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 119049699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).