9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine

C19H13ClF3N5 — CID 5271930

IUPAC9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H13ClF3N5/c20-18-26-16(25-14-8-6-13(7-9-14)19(21,22)23)15-17(27-18)28(11-24-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,26,27)
InChIKeyKGBLPVPGCZAJQY-UHFFFAOYSA-N
MW403.80 g/mol
LogP5.29
Rot. Bonds4

About 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine

9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine (PubChem CID 5271930) has the molecular formula C19H13ClF3N5 and a molecular weight of 403.80 g/mol. Its IUPAC name is 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine
PubChem CID5271930
Molecular FormulaC19H13ClF3N5
Molecular Weight403.80 g/mol
Exact Mass403.08
IUPAC Name9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H13ClF3N5/c20-18-26-16(25-14-8-6-13(7-9-14)19(21,22)23)15-17(27-18)28(11-24-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,26,27)
InChIKeyKGBLPVPGCZAJQY-UHFFFAOYSA-N
XLogP5.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]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-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
The IUPAC name of 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine (CID 5271930) is 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine.
What is the SMILES notation for 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
The canonical SMILES for 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine is FC(F)(F)c1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
The InChIKey is KGBLPVPGCZAJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5/c20-18-26-16(25-14-8-6-13(7-9-14)19(21,22)23)15-17(27-18)28(11-24-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,26,27).
What are the key properties of 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine?
9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine has a molecular weight of 403.80 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine is sourced from PubChem (CID 5271930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).