About 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755548) has the molecular formula C26H26F2N6O2S
and a molecular weight of 524.60 g/mol. Its IUPAC name is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one |
|---|
| PubChem CID | 54755548 |
|---|
| Molecular Formula | C26H26F2N6O2S |
|---|
| Molecular Weight | 524.60 g/mol |
|---|
| Exact Mass | 524.18 |
|---|
| IUPAC Name | 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one |
|---|
| SMILES | CCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21 |
|---|
| InChI | InChI=1S/C26H26F2N6O2S/c1-3-34-24-16(12-20(25(34)35)19-14-18(37(2)36)5-6-21(19)27)15-30-26(32-24)31-17-4-7-23(22(28)13-17)33-10-8-29-9-11-33/h4-7,12-15,29H,3,8-11H2,1-2H3,(H,30,31,32) |
|---|
| InChIKey | PTXXPDVXYSXIFW-UHFFFAOYSA-N |
|---|
| XLogP | 3.65 |
|---|
| TPSA | 92.15 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 524.60 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Analyze 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[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 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54755548) is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PTXXPDVXYSXIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2S/c1-3-34-24-16(12-20(25(34)35)19-14-18(37(2)36)5-6-21(19)27)15-30-26(32-24)31-17-4-7-23(22(28)13-17)33-10-8-29-9-11-33/h4-7,12-15,29H,3,8-11H2,1-2H3,(H,30,31,32).
What are the key properties of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 524.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).