About 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine
6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine (PubChem CID 89121166) has the molecular formula C26H31BrN6O
and a molecular weight of 523.48 g/mol. Its IUPAC name is 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine.
Molecular Properties
| Compound Name | 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine |
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| PubChem CID | 89121166 |
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| Molecular Formula | C26H31BrN6O |
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| Molecular Weight | 523.48 g/mol |
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| Exact Mass | 522.17 |
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| IUPAC Name | 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine |
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| SMILES | [H]/N=C/C(=C\N(C)C)c1cc(CN2CC(C)OC(C)C2)cc(Nc2ncc3cc(Br)ccc3n2)c1 |
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| InChI | InChI=1S/C26H31BrN6O/c1-17-13-33(14-18(2)34-17)15-19-7-20(22(11-28)16-32(3)4)10-24(8-19)30-26-29-12-21-9-23(27)5-6-25(21)31-26/h5-12,16-18,28H,13-15H2,1-4H3,(H,29,30,31)/b22-16+,28-11+ |
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| InChIKey | WSETXSLAFONGRQ-FXQFAYIFSA-N |
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| XLogP | 5.30 |
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| TPSA | 77.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.48 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine (CID 89121166) is 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine is [H]/N=C/C(=C\N(C)C)c1cc(CN2CC(C)OC(C)C2)cc(Nc2ncc3cc(Br)ccc3n2)c1.
What is the InChIKey of 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine?
The InChIKey is WSETXSLAFONGRQ-FXQFAYIFSA-N. The full InChI is InChI=1S/C26H31BrN6O/c1-17-13-33(14-18(2)34-17)15-19-7-20(22(11-28)16-32(3)4)10-24(8-19)30-26-29-12-21-9-23(27)5-6-25(21)31-26/h5-12,16-18,28H,13-15H2,1-4H3,(H,29,30,31)/b22-16+,28-11+.
What are the key properties of 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine?
6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine has a molecular weight of 523.48 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine is sourced from PubChem (CID 89121166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).