About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine (PubChem CID 153393326) has the molecular formula C24H21F3N6O
and a molecular weight of 466.47 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine |
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| PubChem CID | 153393326 |
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| Molecular Formula | C24H21F3N6O |
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| Molecular Weight | 466.47 g/mol |
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| Exact Mass | 466.17 |
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| IUPAC Name | 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine |
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| SMILES | Cc1cc(-c2c(OCCNc3ccccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1 |
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| InChI | InChI=1S/C24H21F3N6O/c1-14-12-16(13-18(31-14)22(26)27)20-21(15-5-7-17(25)8-6-15)32-24(28)33-23(20)34-11-10-30-19-4-2-3-9-29-19/h2-9,12-13,22H,10-11H2,1H3,(H,29,30)(H2,28,32,33) |
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| InChIKey | IQGAWOKSILIYJA-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 98.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 466.47 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine (CID 153393326) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine is Cc1cc(-c2c(OCCNc3ccccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine?
The InChIKey is IQGAWOKSILIYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14-12-16(13-18(31-14)22(26)27)20-21(15-5-7-17(25)8-6-15)32-24(28)33-23(20)34-11-10-30-19-4-2-3-9-29-19/h2-9,12-13,22H,10-11H2,1H3,(H,29,30)(H2,28,32,33).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine has a molecular weight of 466.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine is sourced from PubChem (CID 153393326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).