(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate

C40H23F3N8O8 — CID 159302913

About (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate

(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159302913) has the molecular formula C40H23F3N8O8 and a molecular weight of 800.67 g/mol. Its IUPAC name is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 159302913
• Molecular Formula: C40H23F3N8O8
• Molecular Weight: 800.67 g/mol
• Exact Mass: 800.16
• IUPAC Name: (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ncc(N)cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ncc(N)cn4)cc3C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C40H23F3N8O8/c1-18-10-23(50-32(52)27-6-2-19(11-29(27)34(50)54)36(56)58-38-46-14-21(44)15-47-38)4-8-25(18)26-9-5-24(13-31(26)40(41,42)43)51-33(53)28-7-3-20(12-30(28)35(51)55)37(57)59-39-48-16-22(45)17-49-39/h2-17H,44-45H2,1H3
• InChIKey: IMGFKDNKOHGNTF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 230.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 159302913) is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ncc(N)cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ncc(N)cn4)cc3C2=O)cc1C(F)(F)F.

What is the InChIKey of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is IMGFKDNKOHGNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23F3N8O8/c1-18-10-23(50-32(52)27-6-2-19(11-29(27)34(50)54)36(56)58-38-46-14-21(44)15-47-38)4-8-25(18)26-9-5-24(13-31(26)40(41,42)43)51-33(53)28-7-3-20(12-30(28)35(51)55)37(57)59-39-48-16-22(45)17-49-39/h2-17H,44-45H2,1H3.

What are the key properties of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate?

(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 800.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159302913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).