3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one

C17H21N7O2 — CID 118251391

About 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one (PubChem CID 118251391) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
• PubChem CID: 118251391
• Molecular Formula: C17H21N7O2
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.18
• IUPAC Name: 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
• SMILES: CNc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN)C3)c2)n1
• InChI: InChI=1S/C17H21N7O2/c1-19-15-8-20-7-14(23-15)11-5-13(17(26)21-6-11)22-12-9-24(10-12)16(25)3-2-4-18/h2-3,5-8,12,22H,4,9-10,18H2,1H3,(H,19,23)(H,21,26)/b3-2+
• InChIKey: NNLHFXVUUVKDCT-NSCUHMNNSA-N
• XLogP: 0.01
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
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-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one?

The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one (CID 118251391) is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one is CNc1cncc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN)C3)c2)n1.

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

The InChIKey is NNLHFXVUUVKDCT-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-19-15-8-20-7-14(23-15)11-5-13(17(26)21-6-11)22-12-9-24(10-12)16(25)3-2-4-18/h2-3,5-8,12,22H,4,9-10,18H2,1H3,(H,19,23)(H,21,26)/b3-2+.

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

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one has a molecular weight of 355.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118251391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).