6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one

C22H38N6O2 — CID 67234171

IUPAC6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCN(CCC(C)C)C3)c2n1
InChIInChI=1S/C22H38N6O2/c1-4-5-14-30-21-25-19(23)18-20(26-21)28(22(29)24-18)12-7-9-17-8-6-11-27(15-17)13-10-16(2)3/h16-17H,4-15H2,1-3H3,(H,24,29)(H2,23,25,26)
InChIKeyUKVJPESMSIZCRN-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.42
Rot. Bonds11

About 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one

6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one (PubChem CID 67234171) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
PubChem CID67234171
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCN(CCC(C)C)C3)c2n1
InChIInChI=1S/C22H38N6O2/c1-4-5-14-30-21-25-19(23)18-20(26-21)28(22(29)24-18)12-7-9-17-8-6-11-27(15-17)13-10-16(2)3/h16-17H,4-15H2,1-3H3,(H,24,29)(H2,23,25,26)
InChIKeyUKVJPESMSIZCRN-UHFFFAOYSA-N
XLogP3.42
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
CID 163581658
6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 67233134
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
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-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one (CID 67234171) is 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCN(CCC(C)C)C3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one?
The InChIKey is UKVJPESMSIZCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-4-5-14-30-21-25-19(23)18-20(26-21)28(22(29)24-18)12-7-9-17-8-6-11-27(15-17)13-10-16(2)3/h16-17H,4-15H2,1-3H3,(H,24,29)(H2,23,25,26).
What are the key properties of 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one has a molecular weight of 418.59 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one is sourced from PubChem (CID 67234171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).