About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine (PubChem CID 71221686) has the molecular formula C35H41Cl2FN6
and a molecular weight of 635.66 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine.
Molecular Properties
| Compound Name | 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine |
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| PubChem CID | 71221686 |
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| Molecular Formula | C35H41Cl2FN6 |
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| Molecular Weight | 635.66 g/mol |
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| Exact Mass | 634.28 |
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| IUPAC Name | 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine |
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| SMILES | FCC1CCCCN1CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12 |
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| InChI | InChI=1S/C35H41Cl2FN6/c36-28-13-9-26(10-14-28)34(27-11-15-29(37)16-12-27)44-22-20-42(21-23-44)25-33-40-32-8-2-1-7-31(32)35(41-33)39-17-5-19-43-18-4-3-6-30(43)24-38/h1-2,7-16,30,34H,3-6,17-25H2,(H,39,40,41) |
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| InChIKey | YSKFBHAVTVWFFS-UHFFFAOYSA-N |
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| XLogP | 7.47 |
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| TPSA | 47.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.66 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine (CID 71221686) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine is FCC1CCCCN1CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
The InChIKey is YSKFBHAVTVWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2FN6/c36-28-13-9-26(10-14-28)34(27-11-15-29(37)16-12-27)44-22-20-42(21-23-44)25-33-40-32-8-2-1-7-31(32)35(41-33)39-17-5-19-43-18-4-3-6-30(43)24-38/h1-2,7-16,30,34H,3-6,17-25H2,(H,39,40,41).
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine has a molecular weight of 635.66 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine is sourced from PubChem (CID 71221686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).