(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C28H25F4N7O2S — CID 126488179

IUPAC(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC#CCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(/C=C/C(=O)N5CC(F)(F)C5)SC(N)=N4)c3)nccc2n1
InChIInChI=1S/C28H25F4N7O2S/c1-3-10-41-21-12-35-23-20(37-21)7-9-34-24(23)36-17-4-5-19(30)18(11-17)27(14-29)13-26(2,42-25(33)38-27)8-6-22(40)39-15-28(31,32)16-39/h1,4-9,11-12H,10,13-16H2,2H3,(H2,33,38)(H,34,36)/b8-6+/t26-,27+/m0/s1
InChIKeyXEGWTOQSEKWGTL-OTQKIKBLSA-N
MW599.61 g/mol
LogP4.33
Rot. Bonds8

About (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 126488179) has the molecular formula C28H25F4N7O2S and a molecular weight of 599.61 g/mol. Its IUPAC name is (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
PubChem CID126488179
Molecular FormulaC28H25F4N7O2S
Molecular Weight599.61 g/mol
Exact Mass599.17
IUPAC Name(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC#CCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(/C=C/C(=O)N5CC(F)(F)C5)SC(N)=N4)c3)nccc2n1
InChIInChI=1S/C28H25F4N7O2S/c1-3-10-41-21-12-35-23-20(37-21)7-9-34-24(23)36-17-4-5-19(30)18(11-17)27(14-29)13-26(2,42-25(33)38-27)8-6-22(40)39-15-28(31,32)16-39/h1,4-9,11-12H,10,13-16H2,2H3,(H2,33,38)(H,34,36)/b8-6+/t26-,27+/m0/s1
InChIKeyXEGWTOQSEKWGTL-OTQKIKBLSA-N
XLogP4.33
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 145015661
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 118865837
(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
(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
(1S)-1-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-2,2,2-trifluoroethanol
CID 118866368
(1S,5S,6S)-5-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866581
(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
CID 130435304
(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866236
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866577
2,2-difluoro-7-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 118365496
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide
CID 118866282
(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 126488179) is (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is C#CCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@](C)(/C=C/C(=O)N5CC(F)(F)C5)SC(N)=N4)c3)nccc2n1.
What is the InChIKey of (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The InChIKey is XEGWTOQSEKWGTL-OTQKIKBLSA-N. The full InChI is InChI=1S/C28H25F4N7O2S/c1-3-10-41-21-12-35-23-20(37-21)7-9-34-24(23)36-17-4-5-19(30)18(11-17)27(14-29)13-26(2,42-25(33)38-27)8-6-22(40)39-15-28(31,32)16-39/h1,4-9,11-12H,10,13-16H2,2H3,(H2,33,38)(H,34,36)/b8-6+/t26-,27+/m0/s1.
What are the key properties of (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 599.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126488179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).