(1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol

C24H23F3N6O2S — CID 126488160

About (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol

(1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol (PubChem CID 126488160) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol
• PubChem CID: 126488160
• Molecular Formula: C24H23F3N6O2S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.16
• IUPAC Name: (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol
• SMILES: C#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)SC(C)([C@H](C)O)C4(F)F)c3)nccc2n1
• InChI: InChI=1S/C24H23F3N6O2S/c1-5-10-35-18-12-30-19-17(32-18)8-9-29-20(19)31-14-6-7-16(25)15(11-14)22(3)24(26,27)23(4,13(2)34)36-21(28)33-22/h1,6-9,11-13,34H,10H2,2-4H3,(H2,28,33)(H,29,31)/t13-,22+,23?/m0/s1
• InChIKey: XWTKTWWTLKYODX-RPHHREHESA-N
• XLogP: 3.97
• TPSA: 118.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol?

The IUPAC name of (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol (CID 126488160) is (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol.

What is the SMILES notation for (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol?

The canonical SMILES for (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol is C#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)SC(C)([C@H](C)O)C4(F)F)c3)nccc2n1.

What is the InChIKey of (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol?

The InChIKey is XWTKTWWTLKYODX-RPHHREHESA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c1-5-10-35-18-12-30-19-17(32-18)8-9-29-20(19)31-14-6-7-16(25)15(11-14)22(3)24(26,27)23(4,13(2)34)36-21(28)33-22/h1,6-9,11-13,34H,10H2,2-4H3,(H2,28,33)(H,29,31)/t13-,22+,23?/m0/s1.

What are the key properties of (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol?

(1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol has a molecular weight of 516.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol is sourced from PubChem (CID 126488160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).