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BAY-693

CAT: 0931-T69689-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69689-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2306302-48-5
Target
Others
Related Pathways
Others
Bioactivity
BAY-693 is a ERK5 negative control agent with IC50 (ERK5) = 6400 nM. Its analog, BAY-885, is a potent and selective ERK5 (MAPK7) inhibitor with IC50 of 40 nM
Smiles
CC=1N=C(C2=C(C=C(C=N2)N3CCN(C)CC3)N1)C4CCN(C(=O)C5=C(N)C=C(OC(F)(F)F)C=C5)CC4
Molecular Formula
C26H30F3N7O2
Molecular Weight
529.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[2-Amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CAS Number2306302-48-5
PubChem CID154701643
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
Molecular FormulaC26H30F3N7O2
Molecular Weight529.6
XLogP3.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity804
SMILES
CC1=NC2=C(C(=N1)C3CCN(CC3)C(=O)C4=C(C=C(C=C4)OC(F)(F)F)N)N=CC(=C2)N5CCN(CC5)C
InChI
InChI=1S/C26H30F3N7O2/c1-16-32-22-13-18(35-11-9-34(2)10-12-35)15-31-24(22)23(33-16)17-5-7-36(8-6-17)25(37)20-4-3-19(14-21(20)30)38-26(27,28)29/h3-4,13-15,17H,5-12,30H2,1-2H3
InChIKey
AROOGPVJRFLMEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2-Amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CAS: 2306302-48-5
CID: 154701643
Formula: C26H30F3N7O2
MW: 529.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass529.24130771
Monoisotopic Mass529.24130771
Topological Polar Surface Area101 Ų
Heavy Atom Count38
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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