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

C22H22ClFN8O2 — CID 151880673

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

2-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 151880673) has the molecular formula C22H22ClFN8O2 and a molecular weight of 484.92 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-chloro-3-fluoro-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-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 151880673
• Molecular Formula: C22H22ClFN8O2
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4coc(C(C)(C)C)n4)c(Cl)c3F)n2)cn1
• InChI: InChI=1S/C22H22ClFN8O2/c1-22(2,3)20-30-15(10-34-20)19(33)25-7-12-5-6-14(17(24)16(12)23)18-26-11-27-21(31-18)29-13-8-28-32(4)9-13/h5-6,8-11H,7H2,1-4H3,(H,25,33)(H,26,27,29,31)
• InChIKey: SOQJDYNSKFUSCN-UHFFFAOYSA-N
• XLogP: 4.02
• 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	484.92
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-chloro-3-fluoro-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-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 151880673) is 2-tert-butyl-N-[[2-chloro-3-fluoro-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-[[2-chloro-3-fluoro-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-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,3-oxazole-4-carboxamide is Cn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4coc(C(C)(C)C)n4)c(Cl)c3F)n2)cn1.

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

The InChIKey is SOQJDYNSKFUSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O2/c1-22(2,3)20-30-15(10-34-20)19(33)25-7-12-5-6-14(17(24)16(12)23)18-26-11-27-21(31-18)29-13-8-28-32(4)9-13/h5-6,8-11H,7H2,1-4H3,(H,25,33)(H,26,27,29,31).

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

2-tert-butyl-N-[[2-chloro-3-fluoro-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 484.92 g/mol, XLogP of 4.02, 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-[[2-chloro-3-fluoro-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 151880673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).