N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide

C27H28N8O4 — CID 166717475

About N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide

N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide (PubChem CID 166717475) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide
• PubChem CID: 166717475
• Molecular Formula: C27H28N8O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide
• SMILES: NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4-c4ccccc4C5)C(O)C23N1
• InChI: InChI=1S/C27H28N8O4/c28-25-32-22-17(11-34-19(36)8-9-20(34)37)31-26(29)35-12-18(23(38)27(22,35)33-25)30-24(39)16-7-3-5-14-10-13-4-1-2-6-15(13)21(14)16/h1-7,17-18,22-23,38H,8-12H2,(H2,29,31)(H,30,39)(H3,28,32,33)
• InChIKey: NGRLSCCLYZYEFO-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 178.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide?

The IUPAC name of N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide (CID 166717475) is N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide.

What is the SMILES notation for N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide?

The canonical SMILES for N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide is NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4-c4ccccc4C5)C(O)C23N1.

What is the InChIKey of N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide?

The InChIKey is NGRLSCCLYZYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4/c28-25-32-22-17(11-34-19(36)8-9-20(34)37)31-26(29)35-12-18(23(38)27(22,35)33-25)30-24(39)16-7-3-5-14-10-13-4-1-2-6-15(13)21(14)16/h1-7,17-18,22-23,38H,8-12H2,(H2,29,31)(H,30,39)(H3,28,32,33).

What are the key properties of N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide?

N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide has a molecular weight of 528.57 g/mol, XLogP of -1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide is sourced from PubChem (CID 166717475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).