2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one

C23H29N5O4 — CID 134514097

IUPAC2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)COC5)cc3)c2n1
InChIInChI=1S/C23H29N5O4/c1-30-10-11-32-21-24-12-19-20(26-21)28(22(29)25-19)14-18-4-2-17(3-5-18)13-27-8-6-23(7-9-27)15-31-16-23/h2-5,12H,6-11,13-16H2,1H3,(H,25,29)
InChIKeyWTBUBWCCROUNGE-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.81
Rot. Bonds8

About 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one

2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 134514097) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID134514097
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)COC5)cc3)c2n1
InChIInChI=1S/C23H29N5O4/c1-30-10-11-32-21-24-12-19-20(26-21)28(22(29)25-19)14-18-4-2-17(3-5-18)13-27-8-6-23(7-9-27)15-31-16-23/h2-5,12H,6-11,13-16H2,1H3,(H,25,29)
InChIKeyWTBUBWCCROUNGE-UHFFFAOYSA-N
XLogP1.81
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-(4-Amino-4-(4-tert-butylbenzyl)piperidin-1-yl)-7H-purin-8(9H)-one
CID 23658173
9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139900
4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 129140027
9-benzyl-2-(4-methylphenyl)-7H-purin-8-one
CID 46887898
9-(4-Hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one
CID 155520541
(4S)-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541809
(S)-4-isopropyl-3-(2-(((S)-1-(4-(piperazin-1-ylmethyl)phenyl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730258
(4S)-3-[2-[[(1S)-1-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489761

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 134514097) is 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one is COCCOc1ncc2[nH]c(=O)n(Cc3ccc(CN4CCC5(CC4)COC5)cc3)c2n1.
What is the InChIKey of 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is WTBUBWCCROUNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-30-10-11-32-21-24-12-19-20(26-21)28(22(29)25-19)14-18-4-2-17(3-5-18)13-27-8-6-23(7-9-27)15-31-16-23/h2-5,12H,6-11,13-16H2,1H3,(H,25,29).
What are the key properties of 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one?
2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 439.52 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-9-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 134514097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).