2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide

C₂₃H₂₅FN₈O₂ — CID 151191720

About 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide

2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 151191720) has the molecular formula C₂₃H₂₅FN₈O₂ and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 151191720
• Molecular Formula: C₂₃H₂₅FN₈O₂
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.21
• IUPAC Name: 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)c1coc(C(C)(C)C)n1
• InChI: InChI=1S/C23H25FN8O2/c1-13-6-16(19-26-12-27-22(31-19)29-15-9-28-32(5)10-15)17(24)7-14(13)8-25-20(33)18-11-34-21(30-18)23(2,3)4/h6-7,9-12H,8H2,1-5H3,(H,25,33)(H,26,27,29,31)
• InChIKey: NGLNNOAUMGGHOQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 151191720) is 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)c1coc(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is NGLNNOAUMGGHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-13-6-16(19-26-12-27-22(31-19)29-15-9-28-32(5)10-15)17(24)7-14(13)8-25-20(33)18-11-34-21(30-18)23(2,3)4/h6-7,9-12H,8H2,1-5H3,(H,25,33)(H,26,27,29,31).

What are the key properties of 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide?

2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 151191720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151191720 — identifiers, structure, computed properties (public domain)

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