(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine

C23H25F3N6O2S — CID 126488763

About (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine

(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine (PubChem CID 126488763) has the molecular formula C23H25F3N6O2S and a molecular weight of 506.55 g/mol. Its IUPAC name is (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine.

Molecular Properties

• Compound Name: (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine
• PubChem CID: 126488763
• Molecular Formula: C23H25F3N6O2S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.17
• IUPAC Name: (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine
• SMILES: COCCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(CF)SC(N)=N4)c3)nccc2n1
• InChI: InChI=1S/C23H25F3N6O2S/c1-22(12-24)11-23(13-25,32-21(27)35-22)15-9-14(3-4-16(15)26)30-20-19-17(5-6-28-20)31-18(10-29-19)34-8-7-33-2/h3-6,9-10H,7-8,11-13H2,1-2H3,(H2,27,32)(H,28,30)/t22-,23-/m1/s1
• InChIKey: GXPVFBIIFKDWEN-DHIUTWEWSA-N
• XLogP: 4.28
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine?

The IUPAC name of (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine (CID 126488763) is (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine.

What is the SMILES notation for (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine?

The canonical SMILES for (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine is COCCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(CF)SC(N)=N4)c3)nccc2n1.

What is the InChIKey of (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine?

The InChIKey is GXPVFBIIFKDWEN-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H25F3N6O2S/c1-22(12-24)11-23(13-25,32-21(27)35-22)15-9-14(3-4-16(15)26)30-20-19-17(5-6-28-20)31-18(10-29-19)34-8-7-33-2/h3-6,9-10H,7-8,11-13H2,1-2H3,(H2,27,32)(H,28,30)/t22-,23-/m1/s1.

What are the key properties of (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine?

(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine has a molecular weight of 506.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 126488763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).