About ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (PubChem CID 146633849) has the molecular formula C36H35N7O4
and a molecular weight of 629.72 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.
Molecular Properties
| Compound Name | ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate |
|---|
| PubChem CID | 146633849 |
|---|
| Molecular Formula | C36H35N7O4 |
|---|
| Molecular Weight | 629.72 g/mol |
|---|
| Exact Mass | 629.28 |
|---|
| IUPAC Name | ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate |
|---|
| SMILES | CCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cc1 |
|---|
| InChI | InChI=1S/C36H35N7O4/c1-3-27(40-32-31-34(38-21-37-32)42(22-39-31)29-15-8-9-20-47-29)33-41-28-14-10-13-26(23-16-18-24(19-17-23)36(45)46-4-2)30(28)35(44)43(33)25-11-6-5-7-12-25/h5-7,10-14,16-19,21-22,27,29H,3-4,8-9,15,20H2,1-2H3,(H,37,38,40)/t27-,29?/m0/s1 |
|---|
| InChIKey | YUAMSOLGEWAKNL-BVOOQYFDSA-N |
|---|
| XLogP | 6.63 |
|---|
| TPSA | 126.05 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 629.72 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate 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 ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate (CID 146633849) is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is CCOC(=O)c1ccc(-c2cccc3nc([C@H](CC)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
The InChIKey is YUAMSOLGEWAKNL-BVOOQYFDSA-N. The full InChI is InChI=1S/C36H35N7O4/c1-3-27(40-32-31-34(38-21-37-32)42(22-39-31)29-15-8-9-20-47-29)33-41-28-14-10-13-26(23-16-18-24(19-17-23)36(45)46-4-2)30(28)35(44)43(33)25-11-6-5-7-12-25/h5-7,10-14,16-19,21-22,27,29H,3-4,8-9,15,20H2,1-2H3,(H,37,38,40)/t27-,29?/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate?
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate has a molecular weight of 629.72 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate is sourced from PubChem (CID 146633849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).