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

C39H24N8O8 — CID 157326809

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

(5-aminopyrimidin-2-yl) 2-[4-[[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 157326809) has the molecular formula C39H24N8O8 and a molecular weight of 732.67 g/mol. Its IUPAC name is (5-aminopyrimidin-2-yl) 2-[4-[[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-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]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 157326809
• Molecular Formula: C39H24N8O8
• Molecular Weight: 732.67 g/mol
• Exact Mass: 732.17
• IUPAC Name: (5-aminopyrimidin-2-yl) 2-[4-[[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1
• InChI: InChI=1S/C39H24N8O8/c40-24-16-42-38(43-17-24)54-36(52)22-5-11-28-30(14-22)34(50)46(32(28)48)26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)47-33(49)29-12-6-23(15-31(29)35(47)51)37(53)55-39-44-18-25(41)19-45-39/h1-12,14-19H,13,40-41H2
• InChIKey: VKTWMWUDRWSQND-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 230.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.67
LogP ≤ 5	4.06
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]phenyl]methyl]phenyl]-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]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 157326809) is (5-aminopyrimidin-2-yl) 2-[4-[[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-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]phenyl]methyl]phenyl]-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]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1.

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

The InChIKey is VKTWMWUDRWSQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N8O8/c40-24-16-42-38(43-17-24)54-36(52)22-5-11-28-30(14-22)34(50)46(32(28)48)26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)47-33(49)29-12-6-23(15-31(29)35(47)51)37(53)55-39-44-18-25(41)19-45-39/h1-12,14-19H,13,40-41H2.

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

(5-aminopyrimidin-2-yl) 2-[4-[[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 732.67 g/mol, XLogP of 4.06, 8 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]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 157326809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).