6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C24H28N8O4 — CID 171524747

About 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 171524747) has the molecular formula C24H28N8O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 171524747
• Molecular Formula: C24H28N8O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.22
• IUPAC Name: 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• SMILES: Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)CO)cc5o4)C3)nc2C(N)=O)cn1
• InChI: InChI=1S/C24H28N8O4/c1-24(2,12-33)13-35-16-4-5-17-19(6-16)36-23(30-17)32-9-14(10-32)18-8-26-22(20(29-18)21(25)34)28-15-7-27-31(3)11-15/h4-8,11,14,33H,9-10,12-13H2,1-3H3,(H2,25,34)(H,26,28)
• InChIKey: ORSXSUIKDDMZHC-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 157.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 171524747) is 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)CO)cc5o4)C3)nc2C(N)=O)cn1.

What is the InChIKey of 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The InChIKey is ORSXSUIKDDMZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4/c1-24(2,12-33)13-35-16-4-5-17-19(6-16)36-23(30-17)32-9-14(10-32)18-8-26-22(20(29-18)21(25)34)28-15-7-27-31(3)11-15/h4-8,11,14,33H,9-10,12-13H2,1-3H3,(H2,25,34)(H,26,28).

What are the key properties of 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[6-(3-hydroxy-2,2-dimethylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 171524747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).