About 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one
5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one (PubChem CID 129166000) has the molecular formula C28H32ClN7O
and a molecular weight of 518.07 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one.
Molecular Properties
| Compound Name | 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one |
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| PubChem CID | 129166000 |
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| Molecular Formula | C28H32ClN7O |
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| Molecular Weight | 518.07 g/mol |
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| Exact Mass | 517.24 |
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| IUPAC Name | 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one |
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| SMILES | CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)[nH]c4)ccc3n2)CC1 |
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| InChI | InChI=1S/C28H32ClN7O/c1-34(2)10-11-35-12-14-36(15-13-35)28-32-25-8-6-21(22-7-9-26(37)30-19-22)17-24(25)27(33-28)31-18-20-4-3-5-23(29)16-20/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,30,37)(H,31,32,33) |
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| InChIKey | LGUHZJIAQMEDLR-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 80.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.07 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one (CID 129166000) is 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one is CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)[nH]c4)ccc3n2)CC1.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?
The InChIKey is LGUHZJIAQMEDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-34(2)10-11-35-12-14-36(15-13-35)28-32-25-8-6-21(22-7-9-26(37)30-19-22)17-24(25)27(33-28)31-18-20-4-3-5-23(29)16-20/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,30,37)(H,31,32,33).
What are the key properties of 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one?
5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one has a molecular weight of 518.07 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 129166000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).