(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C24H24FN7O3S — CID 144972687

About (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 144972687) has the molecular formula C24H24FN7O3S and a molecular weight of 509.57 g/mol. Its IUPAC name is (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

• Compound Name: (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• PubChem CID: 144972687
• Molecular Formula: C24H24FN7O3S
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.16
• IUPAC Name: (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• SMILES: C=C[C@@]1(C)C(N)=N[C@](C)(c2cc(Nc3nccc4nc(OCC#CC)cnc34)cnc2F)CS1(=O)=O
• InChI: InChI=1S/C24H24FN7O3S/c1-5-7-10-35-18-13-28-19-17(31-18)8-9-27-21(19)30-15-11-16(20(25)29-12-15)23(3)14-36(33,34)24(4,6-2)22(26)32-23/h6,8-9,11-13H,2,10,14H2,1,3-4H3,(H2,26,32)(H,27,30)/t23-,24-/m0/s1
• InChIKey: QSHOEXUDYQKTGZ-ZEQRLZLVSA-N
• XLogP: 2.65
• TPSA: 145.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The IUPAC name of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 144972687) is (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

What is the SMILES notation for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The canonical SMILES for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C=C[C@@]1(C)C(N)=N[C@](C)(c2cc(Nc3nccc4nc(OCC#CC)cnc34)cnc2F)CS1(=O)=O.

What is the InChIKey of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The InChIKey is QSHOEXUDYQKTGZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c1-5-7-10-35-18-13-28-19-17(31-18)8-9-27-21(19)30-15-11-16(20(25)29-12-15)23(3)14-36(33,34)24(4,6-2)22(26)32-23/h6,8-9,11-13H,2,10,14H2,1,3-4H3,(H2,26,32)(H,27,30)/t23-,24-/m0/s1.

What are the key properties of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 509.57 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 144972687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).