6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride

C17H29ClN6O2 — CID 118727489

IUPAC6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCNCC3)c2n1.Cl
InChIInChI=1S/C17H28N6O2.ClH/c1-2-3-11-25-16-21-14(18)13-15(22-16)23(17(24)20-13)10-4-5-12-6-8-19-9-7-12;/h12,19H,2-11H2,1H3,(H,20,24)(H2,18,21,22);1H
InChIKeyGFWPFLOYKOBJQS-UHFFFAOYSA-N
MW384.91 g/mol
LogP2.08
Rot. Bonds8

About 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride

6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride (PubChem CID 118727489) has the molecular formula C17H29ClN6O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride
PubChem CID118727489
Molecular FormulaC17H29ClN6O2
Molecular Weight384.91 g/mol
Exact Mass384.20
IUPAC Name6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCNCC3)c2n1.Cl
InChIInChI=1S/C17H28N6O2.ClH/c1-2-3-11-25-16-21-14(18)13-15(22-16)23(17(24)20-13)10-4-5-12-6-8-19-9-7-12;/h12,19H,2-11H2,1H3,(H,20,24)(H2,18,21,22);1H
InChIKeyGFWPFLOYKOBJQS-UHFFFAOYSA-N
XLogP2.08
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

Gsk-2245035
CID 44623937
6-amino-2-butoxy-9-(5-piperidin-4-ylpentyl)-7H-purin-8-one;hydrochloride
CID 118727491
6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67183672
6-amino-2-butoxy-9-(6-piperidin-4-ylhexyl)-7H-purin-8-one;hydrochloride
CID 67233342
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride
CID 67607509
6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride
CID 118727488
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-4-ylpentyl)-7H-purin-8-one;hydrochloride
CID 156017602
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one;hydrochloride
CID 118727490
6-amino-9-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one;hydrochloride
CID 156011246
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 156012732
6-amino-2-[(2R)-pentan-2-yl]oxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 156014567

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride?
The IUPAC name of 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride (CID 118727489) is 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCNCC3)c2n1.Cl.
What is the InChIKey of 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride?
The InChIKey is GFWPFLOYKOBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.ClH/c1-2-3-11-25-16-21-14(18)13-15(22-16)23(17(24)20-13)10-4-5-12-6-8-19-9-7-12;/h12,19H,2-11H2,1H3,(H,20,24)(H2,18,21,22);1H.
What are the key properties of 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride?
6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(3-piperidin-4-ylpropyl)-7H-purin-8-one;hydrochloride is sourced from PubChem (CID 118727489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).