About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (PubChem CID 141464441) has the molecular formula C25H24Cl3N7O2
and a molecular weight of 560.87 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide |
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| PubChem CID | 141464441 |
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| Molecular Formula | C25H24Cl3N7O2 |
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| Molecular Weight | 560.87 g/mol |
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| Exact Mass | 559.11 |
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| IUPAC Name | N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide |
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| SMILES | C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(Cl)c3)ncc2Cl)c1 |
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| InChI | InChI=1S/C25H24Cl3N7O2/c1-15(26)24(37)31-18-5-3-4-17(12-18)30-23-21(28)14-29-25(33-23)32-19-6-7-22(20(27)13-19)35-10-8-34(9-11-35)16(2)36/h3-7,12-14H,1,8-11H2,2H3,(H,31,37)(H2,29,30,32,33) |
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| InChIKey | GYNKYEVOVPMPBO-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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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 | 560.87 |
| LogP ≤ 5 | 5.63 |
| 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-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (CID 141464441) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(Cl)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
The InChIKey is GYNKYEVOVPMPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N7O2/c1-15(26)24(37)31-18-5-3-4-17(12-18)30-23-21(28)14-29-25(33-23)32-19-6-7-22(20(27)13-19)35-10-8-34(9-11-35)16(2)36/h3-7,12-14H,1,8-11H2,2H3,(H,31,37)(H2,29,30,32,33).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide has a molecular weight of 560.87 g/mol, XLogP of 5.63, 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-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is sourced from PubChem (CID 141464441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).