About 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide
3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide (PubChem CID 135331306) has the molecular formula C32H30FN7O2
and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide |
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| PubChem CID | 135331306 |
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| Molecular Formula | C32H30FN7O2 |
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| Molecular Weight | 563.64 g/mol |
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| Exact Mass | 563.24 |
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| IUPAC Name | 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide |
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| SMILES | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1 |
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| InChI | InChI=1S/C32H30FN7O2/c1-21-3-4-24(15-30(21)38-32-34-10-9-29(37-32)23-5-7-25(33)8-6-23)31(41)36-26-16-27(39-11-13-42-14-12-39)18-28(17-26)40-19-22(2)35-20-40/h3-10,15-20H,11-14H2,1-2H3,(H,36,41)(H,34,37,38) |
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| InChIKey | OEIRBDCRIGNXFE-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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| TPSA | 97.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.64 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
The IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide (CID 135331306) is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
The canonical SMILES for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
The InChIKey is OEIRBDCRIGNXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2/c1-21-3-4-24(15-30(21)38-32-34-10-9-29(37-32)23-5-7-25(33)8-6-23)31(41)36-26-16-27(39-11-13-42-14-12-39)18-28(17-26)40-19-22(2)35-20-40/h3-10,15-20H,11-14H2,1-2H3,(H,36,41)(H,34,37,38).
What are the key properties of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide has a molecular weight of 563.64 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide is sourced from PubChem (CID 135331306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).