3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one

C20H26N6O3 — CID 118251199

About 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one

3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one (PubChem CID 118251199) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one
• PubChem CID: 118251199
• Molecular Formula: C20H26N6O3
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.21
• IUPAC Name: 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one
• SMILES: COc1cncc(-c2c[nH]c(=O)c(N(C)C3CN(C(=O)/C=C/CN(C)C)C3)c2)n1
• InChI: InChI=1S/C20H26N6O3/c1-24(2)7-5-6-19(27)26-12-15(13-26)25(3)17-8-14(9-22-20(17)28)16-10-21-11-18(23-16)29-4/h5-6,8-11,15H,7,12-13H2,1-4H3,(H,22,28)/b6-5+
• InChIKey: MLTYLTOOSXNUGL-AATRIKPKSA-N
• XLogP: 0.61
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?

The IUPAC name of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one (CID 118251199) is 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one is COc1cncc(-c2c[nH]c(=O)c(N(C)C3CN(C(=O)/C=C/CN(C)C)C3)c2)n1.

What is the InChIKey of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?

The InChIKey is MLTYLTOOSXNUGL-AATRIKPKSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-24(2)7-5-6-19(27)26-12-15(13-26)25(3)17-8-14(9-22-20(17)28)16-10-21-11-18(23-16)29-4/h5-6,8-11,15H,7,12-13H2,1-4H3,(H,22,28)/b6-5+.

What are the key properties of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?

3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one has a molecular weight of 398.47 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-methylamino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 118251199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).