About (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide
(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 118736530) has the molecular formula C32H29ClN8O5
and a molecular weight of 641.09 g/mol. Its IUPAC name is (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide |
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| PubChem CID | 118736530 |
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| Molecular Formula | C32H29ClN8O5 |
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| Molecular Weight | 641.09 g/mol |
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| Exact Mass | 640.19 |
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| IUPAC Name | (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide |
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| SMILES | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)c2)n1 |
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| InChI | InChI=1S/C32H29ClN8O5/c1-39-12-14-40(15-13-39)25-10-11-28(29(18-25)45-2)37-32-35-20-27(33)31(38-32)46-26-5-3-4-23(17-26)36-30(42)22(19-34)16-21-6-8-24(9-7-21)41(43)44/h3-11,16-18,20H,12-15H2,1-2H3,(H,36,42)(H,35,37,38)/b22-16+ |
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| InChIKey | XIZYRQIICPHFQR-CJLVFECKSA-N |
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| XLogP | 5.88 |
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| TPSA | 158.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 641.09 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide (CID 118736530) is (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)c2)n1.
What is the InChIKey of (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XIZYRQIICPHFQR-CJLVFECKSA-N. The full InChI is InChI=1S/C32H29ClN8O5/c1-39-12-14-40(15-13-39)25-10-11-28(29(18-25)45-2)37-32-35-20-27(33)31(38-32)46-26-5-3-4-23(17-26)36-30(42)22(19-34)16-21-6-8-24(9-7-21)41(43)44/h3-11,16-18,20H,12-15H2,1-2H3,(H,36,42)(H,35,37,38)/b22-16+.
What are the key properties of (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 641.09 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 118736530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).