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'}

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Related Compounds

6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44623938
6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
CID 25024571
6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 146188153
6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44815650
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
CID 67224926
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-2-(2-methoxyethoxy)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 143428583
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123

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).