About 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 59652687) has the molecular formula C32H32F3N7O3
and a molecular weight of 619.65 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
Molecular Properties
| Compound Name | 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide |
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| PubChem CID | 59652687 |
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| Molecular Formula | C32H32F3N7O3 |
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| Molecular Weight | 619.65 g/mol |
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| Exact Mass | 619.25 |
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| IUPAC Name | 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide |
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| SMILES | Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1 |
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| InChI | InChI=1S/C32H32F3N7O3/c1-21-10-11-25(41-31(44)40-23-7-4-6-22(16-23)32(33,34)35)18-28(21)29(43)38-26-19-36-30(37-20-26)39-24-8-5-9-27(17-24)45-15-14-42-12-2-3-13-42/h4-11,16-20H,2-3,12-15H2,1H3,(H,38,43)(H,36,37,39)(H2,40,41,44) |
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| InChIKey | FGPLZZXNEDQENK-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 120.51 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 619.65 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 59652687) is 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.
What is the InChIKey of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is FGPLZZXNEDQENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-21-10-11-25(41-31(44)40-23-7-4-6-22(16-23)32(33,34)35)18-28(21)29(43)38-26-19-36-30(37-20-26)39-24-8-5-9-27(17-24)45-15-14-42-12-2-3-13-42/h4-11,16-20H,2-3,12-15H2,1H3,(H,38,43)(H,36,37,39)(H2,40,41,44).
What are the key properties of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 619.65 g/mol, XLogP of 6.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 59652687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).