6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C26H30N8O5 — CID 171524711

About 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 171524711) has the molecular formula C26H30N8O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 171524711
• Molecular Formula: C26H30N8O5
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.23
• IUPAC Name: 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• SMILES: Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC6COC(C)(C)OC6)cc5o4)C3)nc2C(N)=O)cn1
• InChI: InChI=1S/C26H30N8O5/c1-26(2)37-13-15(14-38-26)12-36-18-4-5-19-21(6-18)39-25(32-19)34-9-16(10-34)20-8-28-24(22(31-20)23(27)35)30-17-7-29-33(3)11-17/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H2,27,35)(H,28,30)
• InChIKey: QIGCIJYBRGWNET-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 155.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 171524711) is 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC6COC(C)(C)OC6)cc5o4)C3)nc2C(N)=O)cn1.

What is the InChIKey of 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The InChIKey is QIGCIJYBRGWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O5/c1-26(2)37-13-15(14-38-26)12-36-18-4-5-19-21(6-18)39-25(32-19)34-9-16(10-34)20-8-28-24(22(31-20)23(27)35)30-17-7-29-33(3)11-17/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H2,27,35)(H,28,30).

What are the key properties of 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[6-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 171524711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).