About 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine
5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine (PubChem CID 147407849) has the molecular formula C27H22ClF3N6
and a molecular weight of 522.96 g/mol. Its IUPAC name is 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine |
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| PubChem CID | 147407849 |
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| Molecular Formula | C27H22ClF3N6 |
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| Molecular Weight | 522.96 g/mol |
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| Exact Mass | 522.15 |
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| IUPAC Name | 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine |
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| SMILES | Cc1cn(-c2ccc(NCc3ccc(Cl)c(C#Cc4cnc(NC5CC5)nc4)c3)cc2C(F)(F)F)cn1 |
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| InChI | InChI=1S/C27H22ClF3N6/c1-17-15-37(16-35-17)25-9-7-22(11-23(25)27(29,30)31)32-12-18-3-8-24(28)20(10-18)4-2-19-13-33-26(34-14-19)36-21-5-6-21/h3,7-11,13-16,21,32H,5-6,12H2,1H3,(H,33,34,36) |
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| InChIKey | DQACMENIVHPJRR-UHFFFAOYSA-N |
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| XLogP | 6.23 |
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| TPSA | 67.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.96 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine?
The IUPAC name of 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine (CID 147407849) is 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine.
What is the SMILES notation for 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine?
The canonical SMILES for 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine is Cc1cn(-c2ccc(NCc3ccc(Cl)c(C#Cc4cnc(NC5CC5)nc4)c3)cc2C(F)(F)F)cn1.
What is the InChIKey of 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine?
The InChIKey is DQACMENIVHPJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6/c1-17-15-37(16-35-17)25-9-7-22(11-23(25)27(29,30)31)32-12-18-3-8-24(28)20(10-18)4-2-19-13-33-26(34-14-19)36-21-5-6-21/h3,7-11,13-16,21,32H,5-6,12H2,1H3,(H,33,34,36).
What are the key properties of 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine?
5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine has a molecular weight of 522.96 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-chloro-5-[[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]-N-cyclopropylpyrimidin-2-amine is sourced from PubChem (CID 147407849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).