About (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
(E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 147212203) has the molecular formula C31H33N5O4
and a molecular weight of 539.64 g/mol. Its IUPAC name is (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide |
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| PubChem CID | 147212203 |
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| Molecular Formula | C31H33N5O4 |
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| Molecular Weight | 539.64 g/mol |
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| Exact Mass | 539.25 |
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| IUPAC Name | (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc(-c2cn3cccc3c(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NOC1CCCCO1 |
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| InChI | InChI=1S/C31H33N5O4/c37-29(34-40-30-5-1-2-19-39-30)15-8-23-6-9-24(10-7-23)27-22-36-16-3-4-28(36)31(33-27)32-25-11-13-26(14-12-25)35-17-20-38-21-18-35/h3-4,6-16,22,30H,1-2,5,17-21H2,(H,32,33)(H,34,37)/b15-8+ |
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| InChIKey | CFKMQUNHJQGXRM-OVCLIPMQSA-N |
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| XLogP | 5.17 |
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| TPSA | 89.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.64 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 147212203) is (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccc(-c2cn3cccc3c(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is CFKMQUNHJQGXRM-OVCLIPMQSA-N. The full InChI is InChI=1S/C31H33N5O4/c37-29(34-40-30-5-1-2-19-39-30)15-8-23-6-9-24(10-7-23)27-22-36-16-3-4-28(36)31(33-27)32-25-11-13-26(14-12-25)35-17-20-38-21-18-35/h3-4,6-16,22,30H,1-2,5,17-21H2,(H,32,33)(H,34,37)/b15-8+.
What are the key properties of (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 539.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-3-yl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 147212203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).