About N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 129281945) has the molecular formula C25H26Cl2FN7O2
and a molecular weight of 546.43 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide |
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| PubChem CID | 129281945 |
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| Molecular Formula | C25H26Cl2FN7O2 |
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| Molecular Weight | 546.43 g/mol |
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| Exact Mass | 545.15 |
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| IUPAC Name | N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(F)c(Cl)c3)n2)c(OC)cc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C25H26Cl2FN7O2/c1-4-23(36)31-19-12-20(22(37-3)13-21(19)35-9-7-34(2)8-10-35)32-25-29-14-17(27)24(33-25)30-15-5-6-18(28)16(26)11-15/h4-6,11-14H,1,7-10H2,2-3H3,(H,31,36)(H2,29,30,32,33) |
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| InChIKey | ZYAMDVBPOSVFEK-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 94.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 546.43 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 129281945) is N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(F)c(Cl)c3)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is ZYAMDVBPOSVFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN7O2/c1-4-23(36)31-19-12-20(22(37-3)13-21(19)35-9-7-34(2)8-10-35)32-25-29-14-17(27)24(33-25)30-15-5-6-18(28)16(26)11-15/h4-6,11-14H,1,7-10H2,2-3H3,(H,31,36)(H2,29,30,32,33).
What are the key properties of N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 546.43 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129281945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).