9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one

C24H26N6O2 — CID 166504003

IUPAC9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one
SMILES[C-]#[N+]c1ccc(Nc2ncc3c(n2)n(C2C4CC5CC2CC(O)(C5)C4)c(=O)n3C)c(C)c1
InChIInChI=1S/C24H26N6O2/c1-13-6-17(25-2)4-5-18(13)27-22-26-12-19-21(28-22)30(23(31)29(19)3)20-15-7-14-8-16(20)11-24(32,9-14)10-15/h4-6,12,14-16,20,32H,7-11H2,1,3H3,(H,26,27,28)
InChIKeyXUXBTTLLMXAKJW-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.84
Rot. Bonds3

About 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one

9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one (PubChem CID 166504003) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one.

Molecular Properties

Compound Name9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one
PubChem CID166504003
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one
SMILES[C-]#[N+]c1ccc(Nc2ncc3c(n2)n(C2C4CC5CC2CC(O)(C5)C4)c(=O)n3C)c(C)c1
InChIInChI=1S/C24H26N6O2/c1-13-6-17(25-2)4-5-18(13)27-22-26-12-19-21(28-22)30(23(31)29(19)3)20-15-7-14-8-16(20)11-24(32,9-14)10-15/h4-6,12,14-16,20,32H,7-11H2,1,3H3,(H,26,27,28)
InChIKeyXUXBTTLLMXAKJW-UHFFFAOYSA-N
XLogP3.84
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one?
The IUPAC name of 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one (CID 166504003) is 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one.
What is the SMILES notation for 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one?
The canonical SMILES for 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one is [C-]#[N+]c1ccc(Nc2ncc3c(n2)n(C2C4CC5CC2CC(O)(C5)C4)c(=O)n3C)c(C)c1.
What is the InChIKey of 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one?
The InChIKey is XUXBTTLLMXAKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-13-6-17(25-2)4-5-18(13)27-22-26-12-19-21(28-22)30(23(31)29(19)3)20-15-7-14-8-16(20)11-24(32,9-14)10-15/h4-6,12,14-16,20,32H,7-11H2,1,3H3,(H,26,27,28).
What are the key properties of 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one?
9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one has a molecular weight of 430.51 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one is sourced from PubChem (CID 166504003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).