About 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54756046) has the molecular formula C31H28ClFN6O2S
and a molecular weight of 603.12 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 54756046 |
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| Molecular Formula | C31H28ClFN6O2S |
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| Molecular Weight | 603.12 g/mol |
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| Exact Mass | 602.17 |
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| IUPAC Name | 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | CS(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21 |
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| InChI | InChI=1S/C31H28ClFN6O2S/c1-42(41)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37) |
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| InChIKey | DUKABCGTKABVRQ-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 92.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.12 |
| LogP ≤ 5 | 5.19 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54756046) is 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DUKABCGTKABVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O2S/c1-42(41)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37).
What are the key properties of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 603.12 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54756046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).