4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide

C26H26F3N7O2 — CID 117083554

IUPAC4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(NCCN3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1
InChIInChI=1S/C26H26F3N7O2/c27-26(28,29)20-7-1-17(2-8-20)15-36-16-32-21-24(31-9-10-35-11-13-38-14-12-35)33-23(34-25(21)36)19-5-3-18(4-6-19)22(30)37/h1-8,16H,9-15H2,(H2,30,37)(H,31,33,34)
InChIKeyAJWBUXLTQVRMMX-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.40
Rot. Bonds8

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

4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide (PubChem CID 117083554) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide.

Molecular Properties

Compound Name4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
PubChem CID117083554
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(NCCN3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1
InChIInChI=1S/C26H26F3N7O2/c27-26(28,29)20-7-1-17(2-8-20)15-36-16-32-21-24(31-9-10-35-11-13-38-14-12-35)33-23(34-25(21)36)19-5-3-18(4-6-19)22(30)37/h1-8,16H,9-15H2,(H2,30,37)(H,31,33,34)
InChIKeyAJWBUXLTQVRMMX-UHFFFAOYSA-N
XLogP3.40
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide 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 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
The IUPAC name of 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide (CID 117083554) is 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide.
What is the SMILES notation for 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
The canonical SMILES for 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide is NC(=O)c1ccc(-c2nc(NCCN3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1.
What is the InChIKey of 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
The InChIKey is AJWBUXLTQVRMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c27-26(28,29)20-7-1-17(2-8-20)15-36-16-32-21-24(31-9-10-35-11-13-38-14-12-35)33-23(34-25(21)36)19-5-3-18(4-6-19)22(30)37/h1-8,16H,9-15H2,(H2,30,37)(H,31,33,34).
What are the key properties of 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide has a molecular weight of 525.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide is sourced from PubChem (CID 117083554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).