9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

C17H18F3N5 — CID 5271777

IUPAC9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C
InChIInChI=1S/C17H18F3N5/c1-10-5-6-12(7-11(10)2)8-25-9-21-13-14(24(3)4)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3
InChIKeyYFINXGWJMAGKJW-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.58
Rot. Bonds3

About 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271777) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271777
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C
InChIInChI=1S/C17H18F3N5/c1-10-5-6-12(7-11(10)2)8-25-9-21-13-14(24(3)4)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3
InChIKeyYFINXGWJMAGKJW-UHFFFAOYSA-N
XLogP3.58
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271777) is 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is Cc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C.
What is the InChIKey of 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is YFINXGWJMAGKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5/c1-10-5-6-12(7-11(10)2)8-25-9-21-13-14(24(3)4)22-16(17(18,19)20)23-15(13)25/h5-7,9H,8H2,1-4H3.
What are the key properties of 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 349.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).