About 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (PubChem CID 155532249) has the molecular formula C27H42N8O2
and a molecular weight of 510.69 g/mol. Its IUPAC name is 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide |
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| PubChem CID | 155532249 |
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| Molecular Formula | C27H42N8O2 |
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| Molecular Weight | 510.69 g/mol |
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| Exact Mass | 510.34 |
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| IUPAC Name | 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide |
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| SMILES | CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1N(C)CC |
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| InChI | InChI=1S/C27H42N8O2/c1-6-21-27(33(4)7-2)31-26(24(30-21)25(28)36)29-19-8-9-22(23(18-19)37-5)35-12-10-20(11-13-35)34-16-14-32(3)15-17-34/h8-9,18,20H,6-7,10-17H2,1-5H3,(H2,28,36)(H,29,31) |
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| InChIKey | VUUPJZBWCRBIDI-UHFFFAOYSA-N |
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| XLogP | 2.56 |
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| TPSA | 103.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.69 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (CID 155532249) is 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1N(C)CC.
What is the InChIKey of 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
The InChIKey is VUUPJZBWCRBIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O2/c1-6-21-27(33(4)7-2)31-26(24(30-21)25(28)36)29-19-8-9-22(23(18-19)37-5)35-12-10-20(11-13-35)34-16-14-32(3)15-17-34/h8-9,18,20H,6-7,10-17H2,1-5H3,(H2,28,36)(H,29,31).
What are the key properties of 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 510.69 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 155532249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).