N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide

C25H26N8O2 — CID 162395125

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 162395125) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 162395125
• Molecular Formula: C25H26N8O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C25H26N8O2/c1-25(2,3)20-11-21(32-35-20)31-22(34)9-15-5-7-17(8-6-15)29-23-18-10-19(16-12-28-33(4)13-16)30-24(18)27-14-26-23/h5-8,10-14H,9H2,1-4H3,(H,31,32,34)(H2,26,27,29,30)
• InChIKey: WHWUFZRPFZJRIY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 126.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 162395125) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)ncnc3[nH]2)cn1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is WHWUFZRPFZJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-25(2,3)20-11-21(32-35-20)31-22(34)9-15-5-7-17(8-6-15)29-23-18-10-19(16-12-28-33(4)13-16)30-24(18)27-14-26-23/h5-8,10-14H,9H2,1-4H3,(H,31,32,34)(H2,26,27,29,30).

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 470.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 162395125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).