6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one

C21H27F3N6O3 — CID 25069543

IUPAC6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
SMILESCOCCN(C)Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCCC(F)(F)F)nc32)cc1
InChIInChI=1S/C21H27F3N6O3/c1-29(9-11-32-2)12-14-4-6-15(7-5-14)13-30-18-16(26-20(30)31)17(25)27-19(28-18)33-10-3-8-21(22,23)24/h4-7H,3,8-13H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyUJJMTBUEZOULOF-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.55
Rot. Bonds11

About 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one

6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one (PubChem CID 25069543) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
PubChem CID25069543
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
SMILESCOCCN(C)Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCCC(F)(F)F)nc32)cc1
InChIInChI=1S/C21H27F3N6O3/c1-29(9-11-32-2)12-14-4-6-15(7-5-14)13-30-18-16(26-20(30)31)17(25)27-19(28-18)33-10-3-8-21(22,23)24/h4-7H,3,8-13H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyUJJMTBUEZOULOF-UHFFFAOYSA-N
XLogP2.55
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one (CID 25069543) is 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one is COCCN(C)Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCCC(F)(F)F)nc32)cc1.
What is the InChIKey of 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The InChIKey is UJJMTBUEZOULOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c1-29(9-11-32-2)12-14-4-6-15(7-5-14)13-30-18-16(26-20(30)31)17(25)27-19(28-18)33-10-3-8-21(22,23)24/h4-7H,3,8-13H2,1-2H3,(H,26,31)(H2,25,27,28).
What are the key properties of 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one has a molecular weight of 468.48 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one is sourced from PubChem (CID 25069543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).