6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one

C19H33N7O2 — CID 77243574

IUPAC6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one
SMILESCCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCNCC3)c2n1
InChIInChI=1S/C19H33N7O2/c1-3-7-14(2)28-18-23-16(20)15-17(24-18)26(19(27)22-15)11-6-4-5-10-25-12-8-21-9-13-25/h14,21H,3-13H2,1-2H3,(H,22,27)(H2,20,23,24)
InChIKeyIDZMYSJYSBGRRC-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.34
Rot. Bonds10

About 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one

6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one (PubChem CID 77243574) has the molecular formula C19H33N7O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one
PubChem CID77243574
Molecular FormulaC19H33N7O2
Molecular Weight391.52 g/mol
Exact Mass391.27
IUPAC Name6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one
SMILESCCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCNCC3)c2n1
InChIInChI=1S/C19H33N7O2/c1-3-7-14(2)28-18-23-16(20)15-17(24-18)26(19(27)22-15)11-6-4-5-10-25-12-8-21-9-13-25/h14,21H,3-13H2,1-2H3,(H,22,27)(H2,20,23,24)
InChIKeyIDZMYSJYSBGRRC-UHFFFAOYSA-N
XLogP1.34
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one (CID 77243574) is 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one is CCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCNCC3)c2n1.
What is the InChIKey of 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one?
The InChIKey is IDZMYSJYSBGRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O2/c1-3-7-14(2)28-18-23-16(20)15-17(24-18)26(19(27)22-15)11-6-4-5-10-25-12-8-21-9-13-25/h14,21H,3-13H2,1-2H3,(H,22,27)(H2,20,23,24).
What are the key properties of 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one?
6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one has a molecular weight of 391.52 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one is sourced from PubChem (CID 77243574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).