1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H23ClF3N5O5 — CID 90402696

IUPAC1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCOCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N5O5/c1-31-20-19(21(34)32(23(31)35)10-12-36-11-9-29)33(14-15-5-7-16(25)8-6-15)22(30-20)37-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13H,9-12,14,29H2,1H3
InChIKeyFUSLYAVJOOZFAJ-UHFFFAOYSA-N
MW553.93 g/mol
LogP3.26
Rot. Bonds10

About 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402696) has the molecular formula C24H23ClF3N5O5 and a molecular weight of 553.93 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402696
Molecular FormulaC24H23ClF3N5O5
Molecular Weight553.93 g/mol
Exact Mass553.13
IUPAC Name1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCOCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N5O5/c1-31-20-19(21(34)32(23(31)35)10-12-36-11-9-29)33(14-15-5-7-16(25)8-6-15)22(30-20)37-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13H,9-12,14,29H2,1H3
InChIKeyFUSLYAVJOOZFAJ-UHFFFAOYSA-N
XLogP3.26
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402696) is 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCOCCN)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is FUSLYAVJOOZFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O5/c1-31-20-19(21(34)32(23(31)35)10-12-36-11-9-29)33(14-15-5-7-16(25)8-6-15)22(30-20)37-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13H,9-12,14,29H2,1H3.
What are the key properties of 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 553.93 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).