2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one

C19H26N6O2S — CID 175801683

IUPAC2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCNCC4)s3)c2n1
InChIInChI=1S/C19H26N6O2S/c1-2-3-10-27-18-21-11-16-17(23-18)25(19(26)22-16)13-15-5-4-14(28-15)12-24-8-6-20-7-9-24/h4-5,11,20H,2-3,6-10,12-13H2,1H3,(H,22,26)
InChIKeyZQQZTGKHLOVOOG-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.81
Rot. Bonds8

About 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one

2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one (PubChem CID 175801683) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
PubChem CID175801683
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCNCC4)s3)c2n1
InChIInChI=1S/C19H26N6O2S/c1-2-3-10-27-18-21-11-16-17(23-18)25(19(26)22-16)13-15-5-4-14(28-15)12-24-8-6-20-7-9-24/h4-5,11,20H,2-3,6-10,12-13H2,1H3,(H,22,26)
InChIKeyZQQZTGKHLOVOOG-UHFFFAOYSA-N
XLogP1.81
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
CID 178100095
6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
CID 164596670
2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
CID 178100104
2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
CID 178099996
9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 169083292
2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 134514097
[1-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]thiophen-2-yl]methyl]pyrrolidin-3-yl] imidazole-1-carboxylate
CID 167226421
2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
CID 178100262
2-butoxy-9-[3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 53354959
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 24704411

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one (CID 175801683) is 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCNCC4)s3)c2n1.
What is the InChIKey of 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one?
The InChIKey is ZQQZTGKHLOVOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-2-3-10-27-18-21-11-16-17(23-18)25(19(26)22-16)13-15-5-4-14(28-15)12-24-8-6-20-7-9-24/h4-5,11,20H,2-3,6-10,12-13H2,1H3,(H,22,26).
What are the key properties of 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one?
2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one has a molecular weight of 402.52 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 175801683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).