4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide

C32H33N9O2 — CID 18917022

About 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide

4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide (PubChem CID 18917022) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide
• PubChem CID: 18917022
• Molecular Formula: C32H33N9O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C4=NCCN4C)c3)nc3c2nc(C)n3Cc2ccccc2)cc1N(C)C
• InChI: InChI=1S/C32H33N9O2/c1-20-36-27-30(41(20)19-21-9-6-5-7-10-21)37-32(43-23-12-8-11-22(17-23)29-35-15-16-40(29)4)38-31(27)42-24-13-14-25(28(33)34)26(18-24)39(2)3/h5-14,17-18H,15-16,19H2,1-4H3,(H3,33,34)
• InChIKey: VFQLYLOJDHUESX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 130.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide?

The IUPAC name of 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide (CID 18917022) is 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide.

What is the SMILES notation for 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide?

The canonical SMILES for 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(C4=NCCN4C)c3)nc3c2nc(C)n3Cc2ccccc2)cc1N(C)C.

What is the InChIKey of 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide?

The InChIKey is VFQLYLOJDHUESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-20-36-27-30(41(20)19-21-9-6-5-7-10-21)37-32(43-23-12-8-11-22(17-23)29-35-15-16-40(29)4)38-31(27)42-24-13-14-25(28(33)34)26(18-24)39(2)3/h5-14,17-18H,15-16,19H2,1-4H3,(H3,33,34).

What are the key properties of 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide?

4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide has a molecular weight of 575.68 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide is sourced from PubChem (CID 18917022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).