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

C32H31N9O4 — CID 166717467

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

N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide (PubChem CID 166717467) has the molecular formula C32H31N9O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
• PubChem CID: 166717467
• Molecular Formula: C32H31N9O4
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.25
• IUPAC Name: N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
• SMILES: NC1=NC2C(CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)C(O)C23N1
• InChI: InChI=1S/C32H31N9O4/c33-29-37-26-23(14-40-25(42)16-39(31(40)45)18-8-2-1-3-9-18)36-30(34)41-15-24(27(43)32(26,41)38-29)35-28(44)21-12-6-11-20-19-10-5-4-7-17(19)13-22(20)21/h1-12,23-24,26-27,43H,13-16H2,(H2,34,36)(H,35,44)(H3,33,37,38)
• InChIKey: OLBZBCXRQMGWHF-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 181.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide (CID 166717467) is N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide.

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

The canonical SMILES for N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide is NC1=NC2C(CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)C(O)C23N1.

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

The InChIKey is OLBZBCXRQMGWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O4/c33-29-37-26-23(14-40-25(42)16-39(31(40)45)18-8-2-1-3-9-18)36-30(34)41-15-24(27(43)32(26,41)38-29)35-28(44)21-12-6-11-20-19-10-5-4-7-17(19)13-22(20)21/h1-12,23-24,26-27,43H,13-16H2,(H2,34,36)(H,35,44)(H3,33,37,38).

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

N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide has a molecular weight of 605.66 g/mol, XLogP of 0.18, 5 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-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide is sourced from PubChem (CID 166717467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).