About N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 11692485) has the molecular formula C27H27F3N8O2
and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide |
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| PubChem CID | 11692485 |
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| Molecular Formula | C27H27F3N8O2 |
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| Molecular Weight | 552.56 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(N)ncn1 |
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| InChI | InChI=1S/C27H27F3N8O2/c1-17-2-5-20(13-22(17)36-26-32-6-7-38(26)24-14-23(31)33-16-34-24)35-25(39)18-3-4-19(21(12-18)27(28,29)30)15-37-8-10-40-11-9-37/h2-7,12-14,16H,8-11,15H2,1H3,(H,32,36)(H,35,39)(H2,31,33,34) |
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| InChIKey | JMRHCJZNTBNHAZ-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 123.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.56 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 11692485) is N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is JMRHCJZNTBNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-17-2-5-20(13-22(17)36-26-32-6-7-38(26)24-14-23(31)33-16-34-24)35-25(39)18-3-4-19(21(12-18)27(28,29)30)15-37-8-10-40-11-9-37/h2-7,12-14,16H,8-11,15H2,1H3,(H,32,36)(H,35,39)(H2,31,33,34).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 552.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11692485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).