2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C23H21F3N6O — CID 117084514

IUPAC2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)17-8-6-16(7-9-17)14-32-15-27-19-20(28-18-4-2-1-3-5-18)29-22(30-21(19)32)31-10-12-33-13-11-31/h1-9,15H,10-14H2,(H,28,29,30)
InChIKeyXHVQHRRGGRRMLJ-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.47
Rot. Bonds5

About 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084514) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084514
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)17-8-6-16(7-9-17)14-32-15-27-19-20(28-18-4-2-1-3-5-18)29-22(30-21(19)32)31-10-12-33-13-11-31/h1-9,15H,10-14H2,(H,28,29,30)
InChIKeyXHVQHRRGGRRMLJ-UHFFFAOYSA-N
XLogP4.47
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084514) is 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is XHVQHRRGGRRMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c24-23(25,26)17-8-6-16(7-9-17)14-32-15-27-19-20(28-18-4-2-1-3-5-18)29-22(30-21(19)32)31-10-12-33-13-11-31/h1-9,15H,10-14H2,(H,28,29,30).
What are the key properties of 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 454.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).