About N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11671793) has the molecular formula C32H29F3N8O3
and a molecular weight of 630.63 g/mol. Its IUPAC name is N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 11671793 |
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| Molecular Formula | C32H29F3N8O3 |
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| Molecular Weight | 630.63 g/mol |
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| Exact Mass | 630.23 |
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| IUPAC Name | N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide |
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| SMILES | COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1 |
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| InChI | InChI=1S/C32H29F3N8O3/c1-45-27-17-24(40-30(44)21-3-2-4-22(15-21)32(33,34)35)16-25(18-27)41-31-36-9-10-43(31)29-19-28(37-20-38-29)39-23-5-7-26(8-6-23)42-11-13-46-14-12-42/h2-10,15-20H,11-14H2,1H3,(H,36,41)(H,40,44)(H,37,38,39) |
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| InChIKey | FGLYOVMFXKOHQL-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 118.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 630.63 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11671793) is N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1.
What is the InChIKey of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FGLYOVMFXKOHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O3/c1-45-27-17-24(40-30(44)21-3-2-4-22(15-21)32(33,34)35)16-25(18-27)41-31-36-9-10-43(31)29-19-28(37-20-38-29)39-23-5-7-26(8-6-23)42-11-13-46-14-12-42/h2-10,15-20H,11-14H2,1H3,(H,36,41)(H,40,44)(H,37,38,39).
What are the key properties of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.63 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11671793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).