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

C28H28N6O4S — CID 162672262

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 162672262) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 162672262
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccc(S(C)(=O)=O)cc5)cc34)cc2)no1
• InChI: InChI=1S/C28H28N6O4S/c1-28(2,3)23-15-24(34-38-23)33-25(35)13-17-5-9-19(10-6-17)31-26-21-14-22(32-27(21)30-16-29-26)18-7-11-20(12-8-18)39(4,36)37/h5-12,14-16H,13H2,1-4H3,(H,33,34,35)(H2,29,30,31,32)
• InChIKey: ZBZATSVLKXDTMV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 142.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	5.24
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-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 162672262) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccc(S(C)(=O)=O)cc5)cc34)cc2)no1.

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

The InChIKey is ZBZATSVLKXDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-28(2,3)23-15-24(34-38-23)33-25(35)13-17-5-9-19(10-6-17)31-26-21-14-22(32-27(21)30-16-29-26)18-7-11-20(12-8-18)39(4,36)37/h5-12,14-16H,13H2,1-4H3,(H,33,34,35)(H2,29,30,31,32).

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 544.64 g/mol, XLogP of 5.24, 7 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-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 162672262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).