About N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide
N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide (PubChem CID 174137491) has the molecular formula C34H36N8O3
and a molecular weight of 604.72 g/mol. Its IUPAC name is N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide |
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| PubChem CID | 174137491 |
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| Molecular Formula | C34H36N8O3 |
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| Molecular Weight | 604.72 g/mol |
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| Exact Mass | 604.29 |
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| IUPAC Name | N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(-n2c(N=C(N=C)Nc3ccc(N4CCN(C)CC4)c(OC)c3)c(C)nc(-c3ccccc3)c2=O)c1 |
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| InChI | InChI=1S/C34H36N8O3/c1-6-30(43)37-25-13-10-14-27(21-25)42-32(23(2)36-31(33(42)44)24-11-8-7-9-12-24)39-34(35-3)38-26-15-16-28(29(22-26)45-5)41-19-17-40(4)18-20-41/h6-16,21-22H,1,3,17-20H2,2,4-5H3,(H,37,43)(H,38,39) |
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| InChIKey | AAPIQGRPPYBSCG-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 116.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.72 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide (CID 174137491) is N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(N=C(N=C)Nc3ccc(N4CCN(C)CC4)c(OC)c3)c(C)nc(-c3ccccc3)c2=O)c1.
What is the InChIKey of N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is AAPIQGRPPYBSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O3/c1-6-30(43)37-25-13-10-14-27(21-25)42-32(23(2)36-31(33(42)44)24-11-8-7-9-12-24)39-34(35-3)38-26-15-16-28(29(22-26)45-5)41-19-17-40(4)18-20-41/h6-16,21-22H,1,3,17-20H2,2,4-5H3,(H,37,43)(H,38,39).
What are the key properties of N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide?
N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 604.72 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 174137491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).