About 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755683) has the molecular formula C27H27FN6O4S
and a molecular weight of 550.62 g/mol. Its IUPAC name is 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 54755683 |
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| Molecular Formula | C27H27FN6O4S |
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| Molecular Weight | 550.62 g/mol |
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| Exact Mass | 550.18 |
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| IUPAC Name | 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | CC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O |
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| InChI | InChI=1S/C27H27FN6O4S/c1-17(35)21-13-19-15-30-27(31-20-7-8-23(22(28)14-20)33-11-9-29-10-12-33)32-25(19)34(26(21)36)16-18-5-3-4-6-24(18)39(2,37)38/h3-8,13-15,29H,9-12,16H2,1-2H3,(H,30,31,32) |
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| InChIKey | PYKGEUSBZYBULJ-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 126.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.62 |
| LogP ≤ 5 | 2.74 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54755683) is 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2S(C)(=O)=O)c1=O.
What is the InChIKey of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PYKGEUSBZYBULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-17(35)21-13-19-15-30-27(31-20-7-8-23(22(28)14-20)33-11-9-29-10-12-33)32-25(19)34(26(21)36)16-18-5-3-4-6-24(18)39(2,37)38/h3-8,13-15,29H,9-12,16H2,1-2H3,(H,30,31,32).
What are the key properties of 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 550.62 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).