About N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117085786) has the molecular formula C31H30F3N7O2
and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
Molecular Properties
| Compound Name | N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
|---|
| PubChem CID | 117085786 |
|---|
| Molecular Formula | C31H30F3N7O2 |
|---|
| Molecular Weight | 589.62 g/mol |
|---|
| Exact Mass | 589.24 |
|---|
| IUPAC Name | N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
|---|
| SMILES | COc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1 |
|---|
| InChI | InChI=1S/C31H30F3N7O2/c1-42-25-9-4-21(5-10-25)12-13-35-29-27-30(41(20-37-27)19-22-2-7-24(8-3-22)31(32,33)34)39-28(38-29)23-6-11-26(36-18-23)40-14-16-43-17-15-40/h2-11,18,20H,12-17,19H2,1H3,(H,35,38,39) |
|---|
| InChIKey | YMYCFIJKNFYCGF-UHFFFAOYSA-N |
|---|
| XLogP | 5.46 |
|---|
| TPSA | 90.22 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 589.62 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine 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 N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117085786) is N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is YMYCFIJKNFYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-42-25-9-4-21(5-10-25)12-13-35-29-27-30(41(20-37-27)19-22-2-7-24(8-3-22)31(32,33)34)39-28(38-29)23-6-11-26(36-18-23)40-14-16-43-17-15-40/h2-11,18,20H,12-17,19H2,1H3,(H,35,38,39).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 589.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117085786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).