About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide (PubChem CID 134264254) has the molecular formula C28H26ClN5O2
and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide |
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| PubChem CID | 134264254 |
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| Molecular Formula | C28H26ClN5O2 |
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| Molecular Weight | 500.00 g/mol |
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| Exact Mass | 499.18 |
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| IUPAC Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12 |
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| InChI | InChI=1S/C28H26ClN5O2/c1-18-4-5-20(28(35)33-23-9-11-26(31-17-23)36-13-12-34(2)3)14-19(18)7-10-24-25-15-22(29)8-6-21(25)16-32-27(24)30/h4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35) |
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| InChIKey | KBQCWJZTYBAMFN-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.00 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide (CID 134264254) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide?
The InChIKey is KBQCWJZTYBAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-18-4-5-20(28(35)33-23-9-11-26(31-17-23)36-13-12-34(2)3)14-19(18)7-10-24-25-15-22(29)8-6-21(25)16-32-27(24)30/h4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide has a molecular weight of 500.00 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 134264254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).