About N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide
N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide (PubChem CID 56970358) has the molecular formula C28H38ClN7O
and a molecular weight of 524.11 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide.
Molecular Properties
| Compound Name | N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide |
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| PubChem CID | 56970358 |
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| Molecular Formula | C28H38ClN7O |
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| Molecular Weight | 524.11 g/mol |
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| Exact Mass | 523.28 |
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| IUPAC Name | N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide |
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| SMILES | CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCCN2CCN(C)CC2)nc2ccccc12 |
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| InChI | InChI=1S/C28H38ClN7O/c1-34(2)14-7-13-30-27-22-8-4-5-9-24(22)32-28(33-27)23-12-11-21(29)20-25(23)31-26(37)10-6-15-36-18-16-35(3)17-19-36/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3,(H,31,37)(H,30,32,33) |
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| InChIKey | KVIAKNCTDSRGFW-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 76.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 524.11 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide (CID 56970358) is N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide is CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCCN2CCN(C)CC2)nc2ccccc12.
What is the InChIKey of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is KVIAKNCTDSRGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O/c1-34(2)14-7-13-30-27-22-8-4-5-9-24(22)32-28(33-27)23-12-11-21(29)20-25(23)31-26(37)10-6-15-36-18-16-35(3)17-19-36/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide?
N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 524.11 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 56970358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).