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

C15H13ClF3N5 — CID 5271723

IUPAC9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClF3N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyGYEJXOIWVTWOBU-UHFFFAOYSA-N
MW355.75 g/mol
LogP3.61
Rot. Bonds3

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

9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271723) has the molecular formula C15H13ClF3N5 and a molecular weight of 355.75 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271723
Molecular FormulaC15H13ClF3N5
Molecular Weight355.75 g/mol
Exact Mass355.08
IUPAC Name9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClF3N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyGYEJXOIWVTWOBU-UHFFFAOYSA-N
XLogP3.61
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271723) is 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)cc1.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is GYEJXOIWVTWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 355.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).