2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one

C22H37N5O2 — CID 163581658

IUPAC2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
SMILESCCCCOc1nc(C)c2[nH]c(=O)n(CCCCC3CCCN(CCC)C3)c2n1
InChIInChI=1S/C22H37N5O2/c1-4-6-15-29-21-23-17(3)19-20(25-21)27(22(28)24-19)14-8-7-10-18-11-9-13-26(16-18)12-5-2/h18H,4-16H2,1-3H3,(H,24,28)
InChIKeyGIAQKNSCZUDUGG-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.90
Rot. Bonds11

About 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one

2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one (PubChem CID 163581658) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
PubChem CID163581658
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one
SMILESCCCCOc1nc(C)c2[nH]c(=O)n(CCCCC3CCCN(CCC)C3)c2n1
InChIInChI=1S/C22H37N5O2/c1-4-6-15-29-21-23-17(3)19-20(25-21)27(22(28)24-19)14-8-7-10-18-11-9-13-26(16-18)12-5-2/h18H,4-16H2,1-3H3,(H,24,28)
InChIKeyGIAQKNSCZUDUGG-UHFFFAOYSA-N
XLogP3.90
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
3-[1-[2-(2-butoxy-6-methyl-8-oxo-7H-purin-9-yl)ethyl]piperidin-4-yl]propanoic acid
CID 169281146
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
CID 67184163
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-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 67233134
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one (CID 163581658) is 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one is CCCCOc1nc(C)c2[nH]c(=O)n(CCCCC3CCCN(CCC)C3)c2n1.
What is the InChIKey of 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one?
The InChIKey is GIAQKNSCZUDUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-4-6-15-29-21-23-17(3)19-20(25-21)27(22(28)24-19)14-8-7-10-18-11-9-13-26(16-18)12-5-2/h18H,4-16H2,1-3H3,(H,24,28).
What are the key properties of 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one?
2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one has a molecular weight of 403.57 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-methyl-9-[4-(1-propylpiperidin-3-yl)butyl]-7H-purin-8-one is sourced from PubChem (CID 163581658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).