About N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361650) has the molecular formula C33H33F2N7O3
and a molecular weight of 613.67 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide |
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| PubChem CID | 118361650 |
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| Molecular Formula | C33H33F2N7O3 |
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| Molecular Weight | 613.67 g/mol |
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| Exact Mass | 613.26 |
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| IUPAC Name | N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)ccc1F |
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| InChI | InChI=1S/C33H33F2N7O3/c1-2-31(43)39-28-19-22(3-9-26(28)34)32-29(37-23-4-7-25(8-5-23)41-11-15-44-16-12-41)21-36-33(40-32)38-24-6-10-27(35)30(20-24)42-13-17-45-18-14-42/h2-10,19-21,37H,1,11-18H2,(H,39,43)(H,36,38,40) |
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| InChIKey | IYXIPEAWCZXCRT-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 103.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.67 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361650) is N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is IYXIPEAWCZXCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-2-31(43)39-28-19-22(3-9-26(28)34)32-29(37-23-4-7-25(8-5-23)41-11-15-44-16-12-41)21-36-33(40-32)38-24-6-10-27(35)30(20-24)42-13-17-45-18-14-42/h2-10,19-21,37H,1,11-18H2,(H,39,43)(H,36,38,40).
What are the key properties of N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 613.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).