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

C38H22N8O8S — CID 166787877

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

(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166787877) has the molecular formula C38H22N8O8S and a molecular weight of 750.71 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]sulfanylphenyl]-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]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 166787877
• Molecular Formula: C38H22N8O8S
• Molecular Weight: 750.71 g/mol
• Exact Mass: 750.13
• IUPAC Name: (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1
• InChI: InChI=1S/C38H22N8O8S/c39-21-15-41-37(42-16-21)53-35(51)19-1-11-27-29(13-19)33(49)45(31(27)47)23-3-7-25(8-4-23)55-26-9-5-24(6-10-26)46-32(48)28-12-2-20(14-30(28)34(46)50)36(52)54-38-43-17-22(40)18-44-38/h1-18H,39-40H2
• InChIKey: YIGNCVMJVZFDKW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 230.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.71
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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]sulfanylphenyl]-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]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 166787877) is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-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]sulfanylphenyl]-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]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc(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]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is YIGNCVMJVZFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N8O8S/c39-21-15-41-37(42-16-21)53-35(51)19-1-11-27-29(13-19)33(49)45(31(27)47)23-3-7-25(8-4-23)55-26-9-5-24(6-10-26)46-32(48)28-12-2-20(14-30(28)34(46)50)36(52)54-38-43-17-22(40)18-44-38/h1-18H,39-40H2.

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]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 750.71 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 15 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]sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166787877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).