About 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide
3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide (PubChem CID 70920922) has the molecular formula C29H35N7O3
and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide.
Molecular Properties
| Compound Name | 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide |
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| PubChem CID | 70920922 |
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| Molecular Formula | C29H35N7O3 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide |
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| SMILES | C/C=C(\C=N\C)c1cc2cnc(Nc3cc(C(N)=O)cc(N4CCOCC4)c3)nc2cc1OC1CCNCC1 |
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| InChI | InChI=1S/C29H35N7O3/c1-3-19(17-31-2)25-14-21-18-33-29(35-26(21)16-27(25)39-24-4-6-32-7-5-24)34-22-12-20(28(30)37)13-23(15-22)36-8-10-38-11-9-36/h3,12-18,24,32H,4-11H2,1-2H3,(H2,30,37)(H,33,34,35)/b19-3+,31-17+ |
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| InChIKey | YWRMJMOZLBMRIT-IVBOWAEHSA-N |
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| XLogP | 3.54 |
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| TPSA | 126.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide (CID 70920922) is 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide is C/C=C(\C=N\C)c1cc2cnc(Nc3cc(C(N)=O)cc(N4CCOCC4)c3)nc2cc1OC1CCNCC1.
What is the InChIKey of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
The InChIKey is YWRMJMOZLBMRIT-IVBOWAEHSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-3-19(17-31-2)25-14-21-18-33-29(35-26(21)16-27(25)39-24-4-6-32-7-5-24)34-22-12-20(28(30)37)13-23(15-22)36-8-10-38-11-9-36/h3,12-18,24,32H,4-11H2,1-2H3,(H2,30,37)(H,33,34,35)/b19-3+,31-17+.
What are the key properties of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide has a molecular weight of 529.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 70920922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).