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

C16H27ClN6O2 — CID 118727488

IUPAC6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCC3CCNCC3)c2n1.Cl
InChIInChI=1S/C16H26N6O2.ClH/c1-2-3-10-24-15-20-13(17)12-14(21-15)22(16(23)19-12)9-6-11-4-7-18-8-5-11;/h11,18H,2-10H2,1H3,(H,19,23)(H2,17,20,21);1H
InChIKeyIKNBSENDDSMXOG-UHFFFAOYSA-N
MW370.89 g/mol
LogP1.69
Rot. Bonds7

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

6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride (PubChem CID 118727488) has the molecular formula C16H27ClN6O2 and a molecular weight of 370.89 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride
PubChem CID118727488
Molecular FormulaC16H27ClN6O2
Molecular Weight370.89 g/mol
Exact Mass370.19
IUPAC Name6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCC3CCNCC3)c2n1.Cl
InChIInChI=1S/C16H26N6O2.ClH/c1-2-3-10-24-15-20-13(17)12-14(21-15)22(16(23)19-12)9-6-11-4-7-18-8-5-11;/h11,18H,2-10H2,1H3,(H,19,23)(H2,17,20,21);1H
InChIKeyIKNBSENDDSMXOG-UHFFFAOYSA-N
XLogP1.69
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride?
The IUPAC name of 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride (CID 118727488) is 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride is CCCCOc1nc(N)c2[nH]c(=O)n(CCC3CCNCC3)c2n1.Cl.
What is the InChIKey of 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride?
The InChIKey is IKNBSENDDSMXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2.ClH/c1-2-3-10-24-15-20-13(17)12-14(21-15)22(16(23)19-12)9-6-11-4-7-18-8-5-11;/h11,18H,2-10H2,1H3,(H,19,23)(H2,17,20,21);1H.
What are the key properties of 6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride?
6-amino-2-butoxy-9-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride has a molecular weight of 370.89 g/mol, XLogP of 1.69, 7 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-(2-piperidin-4-ylethyl)-7H-purin-8-one;hydrochloride is sourced from PubChem (CID 118727488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).