About 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 88569857) has the molecular formula C25H34N8O2
and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide |
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| PubChem CID | 88569857 |
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| Molecular Formula | C25H34N8O2 |
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| Molecular Weight | 478.60 g/mol |
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| Exact Mass | 478.28 |
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| IUPAC Name | 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide |
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| SMILES | [C-]#[N+]c1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C25H34N8O2/c1-4-19-24(28-16-5-8-18(34)9-6-16)31-25(22(30-19)23(26)35)29-17-7-10-21(20(15-17)27-2)33-13-11-32(3)12-14-33/h7,10,15-16,18,34H,4-6,8-9,11-14H2,1,3H3,(H2,26,35)(H2,28,29,31) |
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| InChIKey | DTRGNDWCANJRMG-UHFFFAOYSA-N |
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| XLogP | 2.90 |
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| TPSA | 124.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.60 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (CID 88569857) is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is [C-]#[N+]c1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is DTRGNDWCANJRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-4-19-24(28-16-5-8-18(34)9-6-16)31-25(22(30-19)23(26)35)29-17-7-10-21(20(15-17)27-2)33-13-11-32(3)12-14-33/h7,10,15-16,18,34H,4-6,8-9,11-14H2,1,3H3,(H2,26,35)(H2,28,29,31).
What are the key properties of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 88569857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).