6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one

C22H29FN6O3 — CID 142784096

IUPAC6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1
InChIInChI=1S/C22H29FN6O3/c1-2-31-10-11-32-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-5-3-4-15(12-16)13-28-8-6-17(23)7-9-28/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyVVVVLTICZRAURA-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.10
Rot. Bonds9

About 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one

6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 142784096) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
PubChem CID142784096
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1
InChIInChI=1S/C22H29FN6O3/c1-2-31-10-11-32-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-5-3-4-15(12-16)13-28-8-6-17(23)7-9-28/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyVVVVLTICZRAURA-UHFFFAOYSA-N
XLogP2.10
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.10
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

6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one (CID 142784096) is 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one is CCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1.
What is the InChIKey of 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is VVVVLTICZRAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-2-31-10-11-32-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-5-3-4-15(12-16)13-28-8-6-17(23)7-9-28/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one?
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 444.51 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 142784096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).