About 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione
3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 130386627) has the molecular formula C29H29N7O2
and a molecular weight of 507.60 g/mol. Its IUPAC name is 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione.
Molecular Properties
| Compound Name | 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione |
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| PubChem CID | 130386627 |
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| Molecular Formula | C29H29N7O2 |
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| Molecular Weight | 507.60 g/mol |
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| Exact Mass | 507.24 |
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| IUPAC Name | 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione |
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| SMILES | CN1CCN(Cc2ccc(Nc3c(Nc4cc(-c5ccc6ccncc6c5)n(C)n4)c(=O)c3=O)cc2)CC1 |
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| InChI | InChI=1S/C29H29N7O2/c1-34-11-13-36(14-12-34)18-19-3-7-23(8-4-19)31-26-27(29(38)28(26)37)32-25-16-24(35(2)33-25)21-6-5-20-9-10-30-17-22(20)15-21/h3-10,15-17,31H,11-14,18H2,1-2H3,(H,32,33) |
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| InChIKey | KTYCWXKWKQXHEA-UHFFFAOYSA-N |
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| XLogP | 3.47 |
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| TPSA | 95.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.60 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione (CID 130386627) is 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione is CN1CCN(Cc2ccc(Nc3c(Nc4cc(-c5ccc6ccncc6c5)n(C)n4)c(=O)c3=O)cc2)CC1.
What is the InChIKey of 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is KTYCWXKWKQXHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-34-11-13-36(14-12-34)18-19-3-7-23(8-4-19)31-26-27(29(38)28(26)37)32-25-16-24(35(2)33-25)21-6-5-20-9-10-30-17-22(20)15-21/h3-10,15-17,31H,11-14,18H2,1-2H3,(H,32,33).
What are the key properties of 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione?
3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 507.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 130386627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).