About N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107479) has the molecular formula C28H27F2N5O3
and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
Molecular Properties
| Compound Name | N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide |
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| PubChem CID | 118107479 |
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| Molecular Formula | C28H27F2N5O3 |
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| Molecular Weight | 519.55 g/mol |
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| Exact Mass | 519.21 |
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| IUPAC Name | N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide |
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| SMILES | CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C |
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| InChI | InChI=1S/C28H27F2N5O3/c1-4-5-24(36)35(3)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,34,37)(H2,31,32,33) |
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| InChIKey | IAYBKCJXAWWUAV-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 110.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.55 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107479) is N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.
What is the InChIKey of N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is IAYBKCJXAWWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-4-5-24(36)35(3)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,34,37)(H2,31,32,33).
What are the key properties of N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 519.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).