6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one

C24H26FN5O2 — CID 158747086

IUPAC6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
SMILESCCCCCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cc2F)cc1
InChIInChI=1S/C24H26FN5O2/c1-3-4-5-6-16-7-10-18(11-8-16)32-20-12-9-17(13-19(20)25)14-30-23-21(29-24(30)31)22(26)27-15(2)28-23/h7-13H,3-6,14H2,1-2H3,(H,29,31)(H2,26,27,28)
InChIKeyKVJCSGDMLWHHKW-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.72
Rot. Bonds8

About 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one

6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one (PubChem CID 158747086) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
PubChem CID158747086
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
SMILESCCCCCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cc2F)cc1
InChIInChI=1S/C24H26FN5O2/c1-3-4-5-6-16-7-10-18(11-8-16)32-20-12-9-17(13-19(20)25)14-30-23-21(29-24(30)31)22(26)27-15(2)28-23/h7-13H,3-6,14H2,1-2H3,(H,29,31)(H2,26,27,28)
InChIKeyKVJCSGDMLWHHKW-UHFFFAOYSA-N
XLogP4.72
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-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

6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747089
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159913053
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 158101687
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one
CID 25072088

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one (CID 158747086) is 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one is CCCCCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cc2F)cc1.
What is the InChIKey of 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one?
The InChIKey is KVJCSGDMLWHHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-3-4-5-6-16-7-10-18(11-8-16)32-20-12-9-17(13-19(20)25)14-30-23-21(29-24(30)31)22(26)27-15(2)28-23/h7-13H,3-6,14H2,1-2H3,(H,29,31)(H2,26,27,28).
What are the key properties of 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one?
6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one has a molecular weight of 435.50 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one is sourced from PubChem (CID 158747086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).