About 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 16739885) has the molecular formula C25H30FN9O
and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine |
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| PubChem CID | 16739885 |
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| Molecular Formula | C25H30FN9O |
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| Molecular Weight | 491.58 g/mol |
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| Exact Mass | 491.26 |
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| IUPAC Name | 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine |
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| SMILES | Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCNCC2)c1 |
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| InChI | InChI=1S/C25H30FN9O/c1-18-12-21(14-22(13-18)34-6-4-27-5-7-34)31-20-3-2-19(28-15-20)16-30-33-25-29-17-23(26)24(32-25)35-8-10-36-11-9-35/h2-3,12-17,27,31H,4-11H2,1H3,(H,29,32,33)/b30-16+ |
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| InChIKey | FGRIIDDLDBQDBV-OKCVXOCRSA-N |
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| XLogP | 2.75 |
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| TPSA | 102.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.58 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 16739885) is 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCNCC2)c1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is FGRIIDDLDBQDBV-OKCVXOCRSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-18-12-21(14-22(13-18)34-6-4-27-5-7-34)31-20-3-2-19(28-15-20)16-30-33-25-29-17-23(26)24(32-25)35-8-10-36-11-9-35/h2-3,12-17,27,31H,4-11H2,1H3,(H,29,32,33)/b30-16+.
What are the key properties of 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 491.58 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 16739885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).