About N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 118361648) has the molecular formula C33H33ClFN7O3
and a molecular weight of 630.12 g/mol. Its IUPAC name is N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide |
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| PubChem CID | 118361648 |
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| Molecular Formula | C33H33ClFN7O3 |
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| Molecular Weight | 630.12 g/mol |
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| Exact Mass | 629.23 |
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| IUPAC Name | N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)ccc1F |
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| InChI | InChI=1S/C33H33ClFN7O3/c1-2-31(43)39-28-19-22(3-10-27(28)35)32-29(37-23-4-7-25(8-5-23)41-11-15-44-16-12-41)21-36-33(40-32)38-24-6-9-26(34)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 | FGRNGINLDOFAIV-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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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 | 630.12 |
| LogP ≤ 5 | 6.22 |
| 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-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (CID 118361648) is N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)ccc1F.
What is the InChIKey of N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is FGRNGINLDOFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-2-31(43)39-28-19-22(3-10-27(28)35)32-29(37-23-4-7-25(8-5-23)41-11-15-44-16-12-41)21-36-33(40-32)38-24-6-9-26(34)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-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 630.12 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).