About N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 24803087) has the molecular formula C25H26ClFN8O
and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine |
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| PubChem CID | 24803087 |
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| Molecular Formula | C25H26ClFN8O |
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| Molecular Weight | 508.99 g/mol |
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| Exact Mass | 508.19 |
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| IUPAC Name | N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine |
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| SMILES | Cc1ncc(-c2nc(Nc3ccc(CNCc4ccc(Cl)nc4)nc3)ncc2F)n1C1CCOCC1 |
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| InChI | InChI=1S/C25H26ClFN8O/c1-16-29-15-22(35(16)20-6-8-36-9-7-20)24-21(27)14-32-25(34-24)33-19-4-3-18(30-13-19)12-28-10-17-2-5-23(26)31-11-17/h2-5,11,13-15,20,28H,6-10,12H2,1H3,(H,32,33,34) |
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| InChIKey | OCOYKVVJAMDHSK-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 102.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.99 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (CID 24803087) is N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3ccc(CNCc4ccc(Cl)nc4)nc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is OCOYKVVJAMDHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN8O/c1-16-29-15-22(35(16)20-6-8-36-9-7-20)24-21(27)14-32-25(34-24)33-19-4-3-18(30-13-19)12-28-10-17-2-5-23(26)31-11-17/h2-5,11,13-15,20,28H,6-10,12H2,1H3,(H,32,33,34).
What are the key properties of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 508.99 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 24803087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).