About 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 91285396) has the molecular formula C26H37N7
and a molecular weight of 447.63 g/mol. Its IUPAC name is 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine |
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| PubChem CID | 91285396 |
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| Molecular Formula | C26H37N7 |
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| Molecular Weight | 447.63 g/mol |
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| Exact Mass | 447.31 |
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| IUPAC Name | 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine |
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| SMILES | C/C(=N\C1CCCCC1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1 |
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| InChI | InChI=1S/C26H37N7/c1-19(28-23-6-4-3-5-7-23)33-11-10-20-8-9-21(16-22(20)18-33)24-17-25(30-26(27)29-24)32-14-12-31(2)13-15-32/h8-9,16-17,23H,3-7,10-15,18H2,1-2H3,(H2,27,29,30)/b28-19+ |
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| InChIKey | GJZAMCCVJYJAEO-TURZUDJPSA-N |
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| XLogP | 3.59 |
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| TPSA | 73.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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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 | 447.63 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 91285396) is 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is C/C(=N\C1CCCCC1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1.
What is the InChIKey of 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is GJZAMCCVJYJAEO-TURZUDJPSA-N. The full InChI is InChI=1S/C26H37N7/c1-19(28-23-6-4-3-5-7-23)33-11-10-20-8-9-21(16-22(20)18-33)24-17-25(30-26(27)29-24)32-14-12-31(2)13-15-32/h8-9,16-17,23H,3-7,10-15,18H2,1-2H3,(H2,27,29,30)/b28-19+.
What are the key properties of 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 447.63 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 91285396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).