About 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one
2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755566) has the molecular formula C31H29FN6O4S
and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one |
|---|
| PubChem CID | 54755566 |
|---|
| Molecular Formula | C31H29FN6O4S |
|---|
| Molecular Weight | 600.68 g/mol |
|---|
| Exact Mass | 600.20 |
|---|
| IUPAC Name | 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one |
|---|
| SMILES | CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21 |
|---|
| InChI | InChI=1S/C31H29FN6O4S/c1-43(40,41)28-10-6-5-7-21(28)20-38-29-22(17-27(30(38)39)42-24-8-3-2-4-9-24)19-34-31(36-29)35-23-11-12-26(25(32)18-23)37-15-13-33-14-16-37/h2-12,17-19,33H,13-16,20H2,1H3,(H,34,35,36) |
|---|
| InChIKey | HXENVXLIWKOPMN-UHFFFAOYSA-N |
|---|
| XLogP | 4.33 |
|---|
| TPSA | 118.45 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 600.68 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Analyze 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one 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-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one (CID 54755566) is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HXENVXLIWKOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4S/c1-43(40,41)28-10-6-5-7-21(28)20-38-29-22(17-27(30(38)39)42-24-8-3-2-4-9-24)19-34-31(36-29)35-23-11-12-26(25(32)18-23)37-15-13-33-14-16-37/h2-12,17-19,33H,13-16,20H2,1H3,(H,34,35,36).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 600.68 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).