About 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (PubChem CID 90052313) has the molecular formula C27H25F2N5O3
and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione |
|---|
| PubChem CID | 90052313 |
|---|
| Molecular Formula | C27H25F2N5O3 |
|---|
| Molecular Weight | 505.53 g/mol |
|---|
| Exact Mass | 505.19 |
|---|
| IUPAC Name | 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione |
|---|
| SMILES | COc1ccc(Nc2ncc(C#CCCCN3C(=O)c4ccccc4C3=O)c(NCCCF)n2)cc1F |
|---|
| InChI | InChI=1S/C27H25F2N5O3/c1-37-23-12-11-19(16-22(23)29)32-27-31-17-18(24(33-27)30-14-7-13-28)8-3-2-6-15-34-25(35)20-9-4-5-10-21(20)26(34)36/h4-5,9-12,16-17H,2,6-7,13-15H2,1H3,(H2,30,31,32,33) |
|---|
| InChIKey | IYRYSPJJPYILPD-UHFFFAOYSA-N |
|---|
| XLogP | 4.57 |
|---|
| TPSA | 96.45 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.53 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-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 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (CID 90052313) is 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is COc1ccc(Nc2ncc(C#CCCCN3C(=O)c4ccccc4C3=O)c(NCCCF)n2)cc1F.
What is the InChIKey of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The InChIKey is IYRYSPJJPYILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-37-23-12-11-19(16-22(23)29)32-27-31-17-18(24(33-27)30-14-7-13-28)8-3-2-6-15-34-25(35)20-9-4-5-10-21(20)26(34)36/h4-5,9-12,16-17H,2,6-7,13-15H2,1H3,(H2,30,31,32,33).
What are the key properties of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione has a molecular weight of 505.53 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 90052313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).