2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine

C22H14ClF3N6O — CID 86670056

IUPAC2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESNc1nc(Cc2cc3cccc(Cl)c3nc2-c2ccccc2OC(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C22H14ClF3N6O/c23-14-6-3-4-11-8-12(9-16-30-20(27)19-21(31-16)29-10-28-19)17(32-18(11)14)13-5-1-2-7-15(13)33-22(24,25)26/h1-8,10H,9H2,(H3,27,28,29,30,31)
InChIKeyVKHRRYYTARVGQG-UHFFFAOYSA-N
MW470.84 g/mol
LogP5.29
Rot. Bonds4

About 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine

2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine (PubChem CID 86670056) has the molecular formula C22H14ClF3N6O and a molecular weight of 470.84 g/mol. Its IUPAC name is 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
PubChem CID86670056
Molecular FormulaC22H14ClF3N6O
Molecular Weight470.84 g/mol
Exact Mass470.09
IUPAC Name2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESNc1nc(Cc2cc3cccc(Cl)c3nc2-c2ccccc2OC(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C22H14ClF3N6O/c23-14-6-3-4-11-8-12(9-16-30-20(27)19-21(31-16)29-10-28-19)17(32-18(11)14)13-5-1-2-7-15(13)33-22(24,25)26/h1-8,10H,9H2,(H3,27,28,29,30,31)
InChIKeyVKHRRYYTARVGQG-UHFFFAOYSA-N
XLogP5.29
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-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 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
The IUPAC name of 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine (CID 86670056) is 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine is Nc1nc(Cc2cc3cccc(Cl)c3nc2-c2ccccc2OC(F)(F)F)nc2nc[nH]c12.
What is the InChIKey of 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
The InChIKey is VKHRRYYTARVGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O/c23-14-6-3-4-11-8-12(9-16-30-20(27)19-21(31-16)29-10-28-19)17(32-18(11)14)13-5-1-2-7-15(13)33-22(24,25)26/h1-8,10H,9H2,(H3,27,28,29,30,31).
What are the key properties of 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine has a molecular weight of 470.84 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 86670056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).