About 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87691080) has the molecular formula C27H28N6O2
and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
Molecular Properties
| Compound Name | 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione |
|---|
| PubChem CID | 87691080 |
|---|
| Molecular Formula | C27H28N6O2 |
|---|
| Molecular Weight | 468.56 g/mol |
|---|
| Exact Mass | 468.23 |
|---|
| IUPAC Name | 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione |
|---|
| SMILES | O=c1c(NCCC2CCCCC2)c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c1=O |
|---|
| InChI | InChI=1S/C27H28N6O2/c34-25-23(29-16-10-18-4-2-1-3-5-18)24(26(25)35)32-22-13-17-30-27(33-22)31-21-8-6-19(7-9-21)20-11-14-28-15-12-20/h6-9,11-15,17-18,29H,1-5,10,16H2,(H2,30,31,32,33) |
|---|
| InChIKey | WQORQICRCHOUGP-UHFFFAOYSA-N |
|---|
| XLogP | 5.00 |
|---|
| TPSA | 108.90 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 468.56 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione 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 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87691080) is 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is O=c1c(NCCC2CCCCC2)c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c1=O.
What is the InChIKey of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is WQORQICRCHOUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c34-25-23(29-16-10-18-4-2-1-3-5-18)24(26(25)35)32-22-13-17-30-27(33-22)31-21-8-6-19(7-9-21)20-11-14-28-15-12-20/h6-9,11-15,17-18,29H,1-5,10,16H2,(H2,30,31,32,33).
What are the key properties of 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 468.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87691080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).