About 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide
2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide (PubChem CID 134132979) has the molecular formula C34H41N9O2
and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide |
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| PubChem CID | 134132979 |
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| Molecular Formula | C34H41N9O2 |
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| Molecular Weight | 607.76 g/mol |
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| Exact Mass | 607.34 |
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| IUPAC Name | 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide |
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| SMILES | CN1CCN(CC(=O)Nc2ccc(Nc3nc(-c4ccccc4NC(=O)CN4CCN(C)CC4)nc4ccccc34)cc2)CC1 |
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| InChI | InChI=1S/C34H41N9O2/c1-40-15-19-42(20-16-40)23-31(44)35-25-11-13-26(14-12-25)36-33-28-8-4-6-10-30(28)38-34(39-33)27-7-3-5-9-29(27)37-32(45)24-43-21-17-41(2)18-22-43/h3-14H,15-24H2,1-2H3,(H,35,44)(H,37,45)(H,36,38,39) |
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| InChIKey | MWGZKFYABGZRNU-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 108.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.76 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide (CID 134132979) is 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide is CN1CCN(CC(=O)Nc2ccc(Nc3nc(-c4ccccc4NC(=O)CN4CCN(C)CC4)nc4ccccc34)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide?
The InChIKey is MWGZKFYABGZRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O2/c1-40-15-19-42(20-16-40)23-31(44)35-25-11-13-26(14-12-25)36-33-28-8-4-6-10-30(28)38-34(39-33)27-7-3-5-9-29(27)37-32(45)24-43-21-17-41(2)18-22-43/h3-14H,15-24H2,1-2H3,(H,35,44)(H,37,45)(H,36,38,39).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide?
2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide has a molecular weight of 607.76 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 134132979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).