About 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755184) has the molecular formula C26H26ClFN6O2S
and a molecular weight of 541.05 g/mol. Its IUPAC name is 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 54755184 |
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| Molecular Formula | C26H26ClFN6O2S |
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| Molecular Weight | 541.05 g/mol |
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| Exact Mass | 540.15 |
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| IUPAC Name | 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | CCn1c(=O)c(-c2cc(S(C)=O)ccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21 |
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| InChI | InChI=1S/C26H26ClFN6O2S/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) |
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| InChIKey | HIMYMKWKSKELKD-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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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 | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.05 |
| LogP ≤ 5 | 4.16 |
| 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-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54755184) is 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cc(S(C)=O)ccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HIMYMKWKSKELKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2S/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 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 541.05 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).