N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine

C14H11BrF3N5 — CID 15717955

IUPACN-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCN(Cc1ccccc1)c1nc(C(F)(F)F)nc2nc(Br)[nH]c12
InChIInChI=1S/C14H11BrF3N5/c1-23(7-8-5-3-2-4-6-8)11-9-10(21-13(15)19-9)20-12(22-11)14(16,17)18/h2-6H,7H2,1H3,(H,19,20,21,22)
InChIKeyDGQDWBAXKUDASI-UHFFFAOYSA-N
MW386.18 g/mol
LogP3.77
Rot. Bonds3

About N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine

N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine (PubChem CID 15717955) has the molecular formula C14H11BrF3N5 and a molecular weight of 386.18 g/mol. Its IUPAC name is N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
PubChem CID15717955
Molecular FormulaC14H11BrF3N5
Molecular Weight386.18 g/mol
Exact Mass385.01
IUPAC NameN-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCN(Cc1ccccc1)c1nc(C(F)(F)F)nc2nc(Br)[nH]c12
InChIInChI=1S/C14H11BrF3N5/c1-23(7-8-5-3-2-4-6-8)11-9-10(21-13(15)19-9)20-12(22-11)14(16,17)18/h2-6H,7H2,1H3,(H,19,20,21,22)
InChIKeyDGQDWBAXKUDASI-UHFFFAOYSA-N
XLogP3.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
The IUPAC name of N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine (CID 15717955) is N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine.
What is the SMILES notation for N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
The canonical SMILES for N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine is CN(Cc1ccccc1)c1nc(C(F)(F)F)nc2nc(Br)[nH]c12.
What is the InChIKey of N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
The InChIKey is DGQDWBAXKUDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N5/c1-23(7-8-5-3-2-4-6-8)11-9-10(21-13(15)19-9)20-12(22-11)14(16,17)18/h2-6H,7H2,1H3,(H,19,20,21,22).
What are the key properties of N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine?
N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine has a molecular weight of 386.18 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-bromo-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine is sourced from PubChem (CID 15717955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).