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

C15H14ClF3N6 — CID 5271766

IUPAC9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)cc1N
InChIInChI=1S/C15H14ClF3N6/c1-24(2)12-11-13(23-14(22-12)15(17,18)19)25(7-21-11)6-8-3-4-9(16)5-10(8)20/h3-5,7H,6,20H2,1-2H3
InChIKeyZFASDVFHFZJVET-UHFFFAOYSA-N
MW370.77 g/mol
LogP3.19
Rot. Bonds3

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

9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271766) has the molecular formula C15H14ClF3N6 and a molecular weight of 370.77 g/mol. Its IUPAC name is 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271766
Molecular FormulaC15H14ClF3N6
Molecular Weight370.77 g/mol
Exact Mass370.09
IUPAC Name9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)cc1N
InChIInChI=1S/C15H14ClF3N6/c1-24(2)12-11-13(23-14(22-12)15(17,18)19)25(7-21-11)6-8-3-4-9(16)5-10(8)20/h3-5,7H,6,20H2,1-2H3
InChIKeyZFASDVFHFZJVET-UHFFFAOYSA-N
XLogP3.19
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271723
9-[(4-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271729
9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271771
9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271746
5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
CID 62352131
9-ethyl-6-N,6-N-dimethylpurine-2,6-diamine
CID 86046952
N,N-dimethyl-9-[(4-methylphenyl)methyl]-8-methylsulfinyl-2-(trifluoromethyl)purin-6-amine
CID 5271370
8-bromo-N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
CID 5271361
2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
CID 3010194
3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55036937
3-[(2-amino-4-chlorophenyl)methyl]quinazolin-4-one
CID 62101578
1-[(2-amino-4-chlorophenyl)methyl]-5-methylpyrimidin-2-one
CID 63206023

Frequently Asked Questions

What is the IUPAC name of 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271766) is 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)cc1N.
What is the InChIKey of 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is ZFASDVFHFZJVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N6/c1-24(2)12-11-13(23-14(22-12)15(17,18)19)25(7-21-11)6-8-3-4-9(16)5-10(8)20/h3-5,7H,6,20H2,1-2H3.
What are the key properties of 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 370.77 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-amino-4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).