About N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine
N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine (PubChem CID 164530336) has the molecular formula C36H46N8S
and a molecular weight of 622.89 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine.
Molecular Properties
| Compound Name | N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine |
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| PubChem CID | 164530336 |
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| Molecular Formula | C36H46N8S |
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| Molecular Weight | 622.89 g/mol |
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| Exact Mass | 622.36 |
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| IUPAC Name | N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine |
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| SMILES | CN1CCN(CCC/N=C/c2ccc(-c3nc(-c4ccc(/C=N/CCCN5CCN(C)CC5)cc4)c4sccc4n3)cc2)CC1 |
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| InChI | InChI=1S/C36H46N8S/c1-41-18-22-43(23-19-41)16-3-14-37-27-29-5-9-31(10-6-29)34-35-33(13-26-45-35)39-36(40-34)32-11-7-30(8-12-32)28-38-15-4-17-44-24-20-42(2)21-25-44/h5-13,26-28H,3-4,14-25H2,1-2H3/b37-27+,38-28+ |
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| InChIKey | ROKKSOLHQGBEAD-RIGUPBQNSA-N |
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| XLogP | 5.14 |
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| TPSA | 63.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.89 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine (CID 164530336) is N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine is CN1CCN(CCC/N=C/c2ccc(-c3nc(-c4ccc(/C=N/CCCN5CCN(C)CC5)cc4)c4sccc4n3)cc2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine?
The InChIKey is ROKKSOLHQGBEAD-RIGUPBQNSA-N. The full InChI is InChI=1S/C36H46N8S/c1-41-18-22-43(23-19-41)16-3-14-37-27-29-5-9-31(10-6-29)34-35-33(13-26-45-35)39-36(40-34)32-11-7-30(8-12-32)28-38-15-4-17-44-24-20-42(2)21-25-44/h5-13,26-28H,3-4,14-25H2,1-2H3/b37-27+,38-28+.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine?
N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine has a molecular weight of 622.89 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propyliminomethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanimine is sourced from PubChem (CID 164530336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).