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

C21H36N6O2 — CID 67233134

IUPAC6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCCN3CC(C)C)c2n1
InChIInChI=1S/C21H36N6O2/c1-4-5-13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-8-10-16-9-6-7-11-26(16)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyGCDIEMSUQIZRAX-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.17
Rot. Bonds10

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

6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one (PubChem CID 67233134) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
PubChem CID67233134
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCCN3CC(C)C)c2n1
InChIInChI=1S/C21H36N6O2/c1-4-5-13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-8-10-16-9-6-7-11-26(16)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyGCDIEMSUQIZRAX-UHFFFAOYSA-N
XLogP3.17
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.17
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-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
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-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 53354959
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-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555
2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]propanoic acid
CID 69091728
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one (CID 67233134) is 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCCN3CC(C)C)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one?
The InChIKey is GCDIEMSUQIZRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-4-5-13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-8-10-16-9-6-7-11-26(16)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,23,28)(H2,22,24,25).
What are the key properties of 6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one has a molecular weight of 404.56 g/mol, XLogP of 3.17, 10 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-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one is sourced from PubChem (CID 67233134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).