About [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 139838757) has the molecular formula C25H32N6O3S
and a molecular weight of 496.64 g/mol. Its IUPAC name is [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol |
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| PubChem CID | 139838757 |
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| Molecular Formula | C25H32N6O3S |
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| Molecular Weight | 496.64 g/mol |
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| Exact Mass | 496.23 |
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| IUPAC Name | [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol |
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| SMILES | CCNc1cc2nc(SCC)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C25H32N6O3S/c1-3-26-21-14-20-19(13-23(21)31(33)34)24(29-25(28-20)35-4-2)27-15-18-7-5-6-8-22(18)30-11-9-17(16-32)10-12-30/h5-8,13-14,17,26,32H,3-4,9-12,15-16H2,1-2H3,(H,27,28,29) |
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| InChIKey | ZPOXRTQUAMJUIF-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 116.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.64 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 139838757) is [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is CCNc1cc2nc(SCC)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-].
What is the InChIKey of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is ZPOXRTQUAMJUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-26-21-14-20-19(13-23(21)31(33)34)24(29-25(28-20)35-4-2)27-15-18-7-5-6-8-22(18)30-11-9-17(16-32)10-12-30/h5-8,13-14,17,26,32H,3-4,9-12,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 496.64 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 139838757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).