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

C12H15F3N6 — CID 75460800

IUPAC6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESCN1CCCN(c2nc(C(F)(F)F)nc3nc[nH]c23)CC1
InChIInChI=1S/C12H15F3N6/c1-20-3-2-4-21(6-5-20)10-8-9(17-7-16-8)18-11(19-10)12(13,14)15/h7H,2-6H2,1H3,(H,16,17,18,19)
InChIKeyVHANERUDABCCEK-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.51
Rot. Bonds1

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

6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine (PubChem CID 75460800) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
PubChem CID75460800
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
SMILESCN1CCCN(c2nc(C(F)(F)F)nc3nc[nH]c23)CC1
InChIInChI=1S/C12H15F3N6/c1-20-3-2-4-21(6-5-20)10-8-9(17-7-16-8)18-11(19-10)12(13,14)15/h7H,2-6H2,1H3,(H,16,17,18,19)
InChIKeyVHANERUDABCCEK-UHFFFAOYSA-N
XLogP1.51
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
The IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine (CID 75460800) is 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
The canonical SMILES for 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine is CN1CCCN(c2nc(C(F)(F)F)nc3nc[nH]c23)CC1.
What is the InChIKey of 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
The InChIKey is VHANERUDABCCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-20-3-2-4-21(6-5-20)10-8-9(17-7-16-8)18-11(19-10)12(13,14)15/h7H,2-6H2,1H3,(H,16,17,18,19).
What are the key properties of 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine?
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine has a molecular weight of 300.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 75460800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).