2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride

C21H23FN6S — CID 123614487

About 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride

2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride (PubChem CID 123614487) has the molecular formula C21H23FN6S and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride.

Molecular Properties

• Compound Name: 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride
• PubChem CID: 123614487
• Molecular Formula: C21H23FN6S
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.17
• IUPAC Name: 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride
• SMILES: CC=C(/C(F)=N/C)c1cccc([C@]23CN(c4cnccn4)C[C@H]2CSC(N)=N3)c1
• InChI: InChI=1S/C21H23FN6S/c1-3-17(19(22)24-2)14-5-4-6-15(9-14)21-13-28(18-10-25-7-8-26-18)11-16(21)12-29-20(23)27-21/h3-10,16H,11-13H2,1-2H3,(H2,23,27)/b17-3?,24-19-/t16-,21+/m0/s1
• InChIKey: LCBNVMCFABXIFE-WBLDXERQSA-N
• XLogP: 3.27
• TPSA: 79.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride?

The IUPAC name of 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride (CID 123614487) is 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride.

What is the SMILES notation for 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride?

The canonical SMILES for 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride is CC=C(/C(F)=N/C)c1cccc([C@]23CN(c4cnccn4)C[C@H]2CSC(N)=N3)c1.

What is the InChIKey of 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride?

The InChIKey is LCBNVMCFABXIFE-WBLDXERQSA-N. The full InChI is InChI=1S/C21H23FN6S/c1-3-17(19(22)24-2)14-5-4-6-15(9-14)21-13-28(18-10-25-7-8-26-18)11-16(21)12-29-20(23)27-21/h3-10,16H,11-13H2,1-2H3,(H2,23,27)/b17-3?,24-19-/t16-,21+/m0/s1.

What are the key properties of 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride?

2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride has a molecular weight of 410.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride is sourced from PubChem (CID 123614487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).