N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C₃₂H₃₂F₃N₉O — CID 117080847

About N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117080847) has the molecular formula C₃₂H₃₂F₃N₉O and a molecular weight of 615.66 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 117080847
• Molecular Formula: C₃₂H₃₂F₃N₉O
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
• InChI: InChI=1S/C32H32F3N9O/c33-32(34,35)24-6-4-23(5-7-24)21-44-22-37-28-29(38-25-8-10-26(11-9-25)41-17-19-45-20-18-41)39-31(40-30(28)44)43-15-13-42(14-16-43)27-3-1-2-12-36-27/h1-12,22H,13-21H2,(H,38,39,40)
• InChIKey: GYVWBYMHYINRHE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117080847) is N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.

What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The InChIKey is GYVWBYMHYINRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O/c33-32(34,35)24-6-4-23(5-7-24)21-44-22-37-28-29(38-25-8-10-26(11-9-25)41-17-19-45-20-18-41)39-31(40-30(28)44)43-15-13-42(14-16-43)27-3-1-2-12-36-27/h1-12,22H,13-21H2,(H,38,39,40).

What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 615.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117080847 — identifiers, structure, computed properties (public domain)

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