About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide (PubChem CID 58876780) has the molecular formula C30H31FN6O3
and a molecular weight of 542.62 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide.
Molecular Properties
| Compound Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide |
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| PubChem CID | 58876780 |
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| Molecular Formula | C30H31FN6O3 |
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| Molecular Weight | 542.62 g/mol |
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| Exact Mass | 542.24 |
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| IUPAC Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide |
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| SMILES | CC(C)c1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1 |
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| InChI | InChI=1S/C30H31FN6O3/c1-19(2)26-17-23(33-22-8-6-20(7-9-22)21-4-3-5-24(38)16-21)10-11-25(26)29(39)35-36-30-32-18-27(31)28(34-30)37-12-14-40-15-13-37/h3-11,16-19,33,38H,12-15H2,1-2H3,(H,35,39)(H,32,34,36) |
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| InChIKey | JTIKCWVVBPMTRM-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 111.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.62 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide (CID 58876780) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide is CC(C)c1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide?
The InChIKey is JTIKCWVVBPMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-19(2)26-17-23(33-22-8-6-20(7-9-22)21-4-3-5-24(38)16-21)10-11-25(26)29(39)35-36-30-32-18-27(31)28(34-30)37-12-14-40-15-13-37/h3-11,16-19,33,38H,12-15H2,1-2H3,(H,35,39)(H,32,34,36).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide has a molecular weight of 542.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide is sourced from PubChem (CID 58876780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).