About 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89445411) has the molecular formula C24H23F4N9
and a molecular weight of 513.50 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine |
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| PubChem CID | 89445411 |
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| Molecular Formula | C24H23F4N9 |
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| Molecular Weight | 513.50 g/mol |
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| Exact Mass | 513.20 |
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| IUPAC Name | 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine |
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| SMILES | Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2cnc(N)nc2)CC1 |
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| InChI | InChI=1S/C24H23F4N9/c1-36-11-18(14-2-3-17(25)16(8-14)24(26,27)28)35-21(36)13-4-6-37(7-5-13)22-19(20(29)33-12-34-22)15-9-31-23(30)32-10-15/h2-3,8-13H,4-7H2,1H3,(H2,29,33,34)(H2,30,31,32) |
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| InChIKey | KVJOHTJGNFZLRP-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 124.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.50 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89445411) is 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2cnc(N)nc2)CC1.
What is the InChIKey of 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is KVJOHTJGNFZLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9/c1-36-11-18(14-2-3-17(25)16(8-14)24(26,27)28)35-21(36)13-4-6-37(7-5-13)22-19(20(29)33-12-34-22)15-9-31-23(30)32-10-15/h2-3,8-13H,4-7H2,1H3,(H2,29,33,34)(H2,30,31,32).
What are the key properties of 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 513.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-5-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89445411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).