2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C30H28F3N7O2 — CID 117082690

About 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117082690) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 117082690
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
• InChI: InChI=1S/C30H28F3N7O2/c31-30(32,33)23-9-6-21(7-10-23)19-40-20-36-26-28(34-12-15-42-24-4-2-1-3-5-24)37-27(38-29(26)40)22-8-11-25(35-18-22)39-13-16-41-17-14-39/h1-11,18,20H,12-17,19H2,(H,34,37,38)
• InChIKey: BMNDMTKKWAMYDN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117082690) is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

What is the SMILES notation for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The canonical SMILES for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1.

What is the InChIKey of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The InChIKey is BMNDMTKKWAMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c31-30(32,33)23-9-6-21(7-10-23)19-40-20-36-26-28(34-12-15-42-24-4-2-1-3-5-24)37-27(38-29(26)40)22-8-11-25(35-18-22)39-13-16-41-17-14-39/h1-11,18,20H,12-17,19H2,(H,34,37,38).

What are the key properties of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 575.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117082690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).