About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 141464431) has the molecular formula C26H27ClFN7O2
and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide |
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| PubChem CID | 141464431 |
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| Molecular Formula | C26H27ClFN7O2 |
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| Molecular Weight | 524.00 g/mol |
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| Exact Mass | 523.19 |
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| IUPAC Name | N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide |
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| SMILES | C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1 |
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| InChI | InChI=1S/C26H27ClFN7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(27)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)28/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33) |
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| InChIKey | IYENMUFKHZZNRN-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 102.49 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.00 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 141464431) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The InChIKey is IYENMUFKHZZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(27)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)28/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 524.00 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 141464431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).