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

C32H27F3N8O — CID 117079844

IUPAC6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C32H27F3N8O/c33-32(34,35)23-5-3-21(4-6-23)19-43-20-37-28-29(38-24-7-10-26(11-8-24)42-14-16-44-17-15-42)40-31(41-30(28)43)39-25-9-12-27-22(18-25)2-1-13-36-27/h1-13,18,20H,14-17,19H2,(H2,38,39,40,41)
InChIKeyRGQRJFJUQCEVGJ-UHFFFAOYSA-N
MW596.62 g/mol
LogP6.77
Rot. Bonds7

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

6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117079844) has the molecular formula C32H27F3N8O and a molecular weight of 596.62 g/mol. Its IUPAC name is 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117079844
Molecular FormulaC32H27F3N8O
Molecular Weight596.62 g/mol
Exact Mass596.23
IUPAC Name6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C32H27F3N8O/c33-32(34,35)23-5-3-21(4-6-23)19-43-20-37-28-29(38-24-7-10-26(11-8-24)42-14-16-44-17-15-42)40-31(41-30(28)43)39-25-9-12-27-22(18-25)2-1-13-36-27/h1-13,18,20H,14-17,19H2,(H2,38,39,40,41)
InChIKeyRGQRJFJUQCEVGJ-UHFFFAOYSA-N
XLogP6.77
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117079844) is 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(Nc4ccc5ncccc5c4)nc32)cc1.
What is the InChIKey of 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is RGQRJFJUQCEVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N8O/c33-32(34,35)23-5-3-21(4-6-23)19-43-20-37-28-29(38-24-7-10-26(11-8-24)42-14-16-44-17-15-42)40-31(41-30(28)43)39-25-9-12-27-22(18-25)2-1-13-36-27/h1-13,18,20H,14-17,19H2,(H2,38,39,40,41).
What are the key properties of 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 596.62 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117079844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).