About 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 127041807) has the molecular formula C33H32F3N5O3
and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide |
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| PubChem CID | 127041807 |
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| Molecular Formula | C33H32F3N5O3 |
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| Molecular Weight | 603.65 g/mol |
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| Exact Mass | 603.25 |
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| IUPAC Name | 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide |
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| SMILES | Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C3CC3)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
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| InChI | InChI=1S/C33H32F3N5O3/c1-21-2-3-22(20-41-14-16-43-17-15-41)18-29(21)39-31(42)25-6-10-26(11-7-25)38-32-37-19-28(23-4-5-23)30(40-32)24-8-12-27(13-9-24)44-33(34,35)36/h2-3,6-13,18-19,23H,4-5,14-17,20H2,1H3,(H,39,42)(H,37,38,40) |
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| InChIKey | VKRITGZTWKWFHU-UHFFFAOYSA-N |
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| XLogP | 7.06 |
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| TPSA | 88.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.65 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide (CID 127041807) is 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C3CC3)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is VKRITGZTWKWFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-21-2-3-22(20-41-14-16-43-17-15-41)18-29(21)39-31(42)25-6-10-26(11-7-25)38-32-37-19-28(23-4-5-23)30(40-32)24-8-12-27(13-9-24)44-33(34,35)36/h2-3,6-13,18-19,23H,4-5,14-17,20H2,1H3,(H,39,42)(H,37,38,40).
What are the key properties of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 603.65 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 127041807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).