6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C30H24F3N7O — CID 117080211

IUPAC6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C30H24F3N7O/c31-30(32,33)22-10-8-20(9-11-22)18-40-19-36-26-27(35-15-16-41-24-6-2-1-3-7-24)38-29(39-28(26)40)37-23-12-13-25-21(17-23)5-4-14-34-25/h1-14,17,19H,15-16,18H2,(H2,35,37,38,39)
InChIKeyKWMGKBCGNHWTFE-UHFFFAOYSA-N
MW555.56 g/mol
LogP6.68
Rot. Bonds9

About 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117080211) has the molecular formula C30H24F3N7O and a molecular weight of 555.56 g/mol. Its IUPAC name is 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117080211
Molecular FormulaC30H24F3N7O
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Name6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C30H24F3N7O/c31-30(32,33)22-10-8-20(9-11-22)18-40-19-36-26-27(35-15-16-41-24-6-2-1-3-7-24)38-29(39-28(26)40)37-23-12-13-25-21(17-23)5-4-14-34-25/h1-14,17,19H,15-16,18H2,(H2,35,37,38,39)
InChIKeyKWMGKBCGNHWTFE-UHFFFAOYSA-N
XLogP6.68
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117080211) is 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(Nc4ccc5ncccc5c4)nc32)cc1.
What is the InChIKey of 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is KWMGKBCGNHWTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O/c31-30(32,33)22-10-8-20(9-11-22)18-40-19-36-26-27(35-15-16-41-24-6-2-1-3-7-24)38-29(39-28(26)40)37-23-12-13-25-21(17-23)5-4-14-34-25/h1-14,17,19H,15-16,18H2,(H2,35,37,38,39).
What are the key properties of 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 555.56 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-phenoxyethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117080211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).