Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C₄₆H₆₁IN₁₀O₁₀ — CID 158972916

About Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 158972916) has the molecular formula C₄₆H₆₁IN₁₀O₁₀ and a molecular weight of 1040.96 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 158972916
• Molecular Formula: C₄₆H₆₁IN₁₀O₁₀
• Molecular Weight: 1040.96 g/mol
• Exact Mass: 1040.36
• IUPAC Name: tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCOC2CCCCO2)C1=O.CC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCOC2CCCCO2)C1=O
• InChI: InChI=1S/C23H30IN5O5.C23H31N5O5/c1-23(2,3)34-22(31)29-8-7-16-14(20(29)30)12-17(19-15(24)13-26-21(25)27-19)28(16)9-11-33-18-6-4-5-10-32-18;1-23(2,3)33-22(30)28-10-8-17-15(20(28)29)14-18(16-7-9-25-21(24)26-16)27(17)11-13-32-19-6-4-5-12-31-19/h12-13,18H,4-11H2,1-3H3,(H2,25,26,27);7,9,14,19H,4-6,8,10-13H2,1-3H3,(H2,24,25,26)
• InChIKey: JOARJWXYTVELRV-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 243.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 158972916) is tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCOC2CCCCO2)C1=O.CC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCOC2CCCCO2)C1=O.

What is the InChIKey of Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is JOARJWXYTVELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30IN5O5.C23H31N5O5/c1-23(2,3)34-22(31)29-8-7-16-14(20(29)30)12-17(19-15(24)13-26-21(25)27-19)28(16)9-11-33-18-6-4-5-10-32-18;1-23(2,3)33-22(30)28-10-8-17-15(20(28)29)14-18(16-7-9-25-21(24)26-16)27(17)11-13-32-19-6-4-5-12-31-19/h12-13,18H,4-11H2,1-3H3,(H2,25,26,27);7,9,14,19H,4-6,8,10-13H2,1-3H3,(H2,24,25,26).

What are the key properties of Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 1040.96 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 158972916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158972916 — identifiers, structure, computed properties (public domain)

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