6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C29H27F3N8O — CID 117090870

About 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117090870) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 g/mol. Its IUPAC name is 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117090870
• Molecular Formula: C29H27F3N8O
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.23
• IUPAC Name: 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(NCc4cccnc4)nc32)cc1
• InChI: InChI=1S/C29H27F3N8O/c30-29(31,32)22-5-3-20(4-6-22)18-40-19-35-25-26(36-23-7-9-24(10-8-23)39-12-14-41-15-13-39)37-28(38-27(25)40)34-17-21-2-1-11-33-16-21/h1-11,16,19H,12-15,17-18H2,(H2,34,36,37,38)
• InChIKey: XJSURMDRXHMVDD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117090870) is 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

What is the SMILES notation for 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The canonical SMILES for 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(NCc4cccnc4)nc32)cc1.

What is the InChIKey of 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The InChIKey is XJSURMDRXHMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O/c30-29(31,32)22-5-3-20(4-6-22)18-40-19-35-25-26(36-23-7-9-24(10-8-23)39-12-14-41-15-13-39)37-28(38-27(25)40)34-17-21-2-1-11-33-16-21/h1-11,16,19H,12-15,17-18H2,(H2,34,36,37,38).

What are the key properties of 6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 560.58 g/mol, XLogP of 5.48, 8 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-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117090870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).