About 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 54755931) has the molecular formula C26H24FN7O2S
and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
Molecular Properties
| Compound Name | 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile |
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| PubChem CID | 54755931 |
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| Molecular Formula | C26H24FN7O2S |
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| Molecular Weight | 517.59 g/mol |
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| Exact Mass | 517.17 |
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| IUPAC Name | 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile |
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| SMILES | CS(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21 |
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| InChI | InChI=1S/C26H24FN7O2S/c1-37(36)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32) |
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| InChIKey | HRGAIBIWRLCRKU-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 115.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 517.59 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 54755931) is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CS(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HRGAIBIWRLCRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2S/c1-37(36)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 517.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfinylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 54755931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).