About 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide
3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 23646075) has the molecular formula C28H30BrN7O4
and a molecular weight of 608.50 g/mol. Its IUPAC name is 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide |
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| PubChem CID | 23646075 |
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| Molecular Formula | C28H30BrN7O4 |
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| Molecular Weight | 608.50 g/mol |
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| Exact Mass | 607.15 |
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| IUPAC Name | 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide |
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| SMILES | COc1cc2c(Nc3cnc(NC(=O)c4ccc(C)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C28H30BrN7O4/c1-18-4-5-19(12-22(18)29)27(37)35-28-30-15-20(16-31-28)34-26-21-13-24(38-2)25(14-23(21)32-17-33-26)40-9-3-6-36-7-10-39-11-8-36/h4-5,12-17H,3,6-11H2,1-2H3,(H,32,33,34)(H,30,31,35,37) |
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| InChIKey | QMPOGHCAFNBWOI-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 123.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 608.50 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide (CID 23646075) is 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide is COc1cc2c(Nc3cnc(NC(=O)c4ccc(C)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is QMPOGHCAFNBWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN7O4/c1-18-4-5-19(12-22(18)29)27(37)35-28-30-15-20(16-31-28)34-26-21-13-24(38-2)25(14-23(21)32-17-33-26)40-9-3-6-36-7-10-39-11-8-36/h4-5,12-17H,3,6-11H2,1-2H3,(H,32,33,34)(H,30,31,35,37).
What are the key properties of 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide?
3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 608.50 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 23646075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).