2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine

C14H13F3N6O — CID 162664793

IUPAC2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCOc1ccc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)cc1
InChIInChI=1S/C14H13F3N6O/c1-24-9-4-2-8(3-5-9)21-13-22-11(18-6-14(15,16)17)10-12(23-13)20-7-19-10/h2-5,7H,6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyKARXZESVXXMTEV-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.08
Rot. Bonds5

About 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine

2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (PubChem CID 162664793) has the molecular formula C14H13F3N6O and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
PubChem CID162664793
Molecular FormulaC14H13F3N6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCOc1ccc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)cc1
InChIInChI=1S/C14H13F3N6O/c1-24-9-4-2-8(3-5-9)21-13-22-11(18-6-14(15,16)17)10-12(23-13)20-7-19-10/h2-5,7H,6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyKARXZESVXXMTEV-UHFFFAOYSA-N
XLogP3.08
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (CID 162664793) is 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is COc1ccc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The InChIKey is KARXZESVXXMTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O/c1-24-9-4-2-8(3-5-9)21-13-22-11(18-6-14(15,16)17)10-12(23-13)20-7-19-10/h2-5,7H,6H2,1H3,(H3,18,19,20,21,22,23).
What are the key properties of 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine has a molecular weight of 338.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 162664793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).