About 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040980) has the molecular formula C31H30N6O2
and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
Molecular Properties
| Compound Name | 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide |
|---|
| PubChem CID | 67040980 |
|---|
| Molecular Formula | C31H30N6O2 |
|---|
| Molecular Weight | 518.62 g/mol |
|---|
| Exact Mass | 518.24 |
|---|
| IUPAC Name | 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide |
|---|
| SMILES | CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Oc3ccc(N)cc3)ncnc2n1 |
|---|
| InChI | InChI=1S/C31H30N6O2/c1-19(2)26-15-14-25-29(36-26)33-18-34-30(25)37-27-17-22(31(38)35-20(3)21-7-5-4-6-8-21)9-16-28(27)39-24-12-10-23(32)11-13-24/h4-20H,32H2,1-3H3,(H,35,38)(H,33,34,36,37)/t20-/m0/s1 |
|---|
| InChIKey | GLKWOIQNVVGJIH-FQEVSTJZSA-N |
|---|
| XLogP | 6.76 |
|---|
| TPSA | 115.05 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 518.62 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide 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 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040980) is 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Oc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is GLKWOIQNVVGJIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-19(2)26-15-14-25-29(36-26)33-18-34-30(25)37-27-17-22(31(38)35-20(3)21-7-5-4-6-8-21)9-16-28(27)39-24-12-10-23(32)11-13-24/h4-20H,32H2,1-3H3,(H,35,38)(H,33,34,36,37)/t20-/m0/s1.
What are the key properties of 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 518.62 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).