N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C₃₀H₃₂F₃N₉O — CID 117079885

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117079885) has the molecular formula C₃₀H₃₂F₃N₉O and a molecular weight of 591.64 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 117079885
• Molecular Formula: C₃₀H₃₂F₃N₉O
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.27
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1
• InChI: InChI=1S/C30H32F3N9O/c31-30(32,33)21-7-5-20(6-8-21)18-42-19-35-26-27(34-17-25-36-23-3-1-2-4-24(23)37-25)38-29(39-28(26)42)41-11-9-22(10-12-41)40-13-15-43-16-14-40/h1-8,19,22H,9-18H2,(H,36,37)(H,34,38,39)
• InChIKey: FOSIMCRBTQMAOR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 100.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117079885) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

The InChIKey is FOSIMCRBTQMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c31-30(32,33)21-7-5-20(6-8-21)18-42-19-35-26-27(34-17-25-36-23-3-1-2-4-24(23)37-25)38-29(39-28(26)42)41-11-9-22(10-12-41)40-13-15-43-16-14-40/h1-8,19,22H,9-18H2,(H,36,37)(H,34,38,39).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?

N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 591.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117079885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117079885 — identifiers, structure, computed properties (public domain)

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