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MT-3014

CAT: 0931-T12119-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12119-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1332727-40-8
Target
PDE, Others
Related Pathways
Others, Metabolism
Bioactivity
MT-3014 is a potent, highly selective, and brain-penetrant inhibitor of phosphodiesterase 10A (PDE 10A), with IC50 values of 0.062 nM for human PDE 10A and 0.09 nM for bovine PDE 10A.
Smiles
N(CC(C)(C)O)C=1N2C(=CC(=N2)C3=NC4=C(N=C3C)C=CC(F)=C4)N=C(C1)N5C[C@H](F)CC5
Molecular Formula
C23H25F2N7O
Molecular Weight
453.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-((2-(7-fluoro-3-methylquinoxalin-2-yl)-5-((3R)-3-fluoropyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)-2-methylpropan-2-ol
CAS Number1332727-40-8
PubChem CID53374175
IUPAC Name1-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylpropan-2-ol
Molecular FormulaC23H25F2N7O
Molecular Weight453.5
XLogP3.1
Topological Polar Surface Area91.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity687
SMILES
CC1=C(N=C2C=C(C=CC2=N1)F)C3=NN4C(=C3)N=C(C=C4NCC(C)(C)O)N5CC[C@H](C5)F
InChI
InChI=1S/C23H25F2N7O/c1-13-22(28-17-8-14(24)4-5-16(17)27-13)18-9-21-29-20(31-7-6-15(25)11-31)10-19(32(21)30-18)26-12-23(2,3)33/h4-5,8-10,15,26,33H,6-7,11-12H2,1-3H3/t15-/m1/s1
InChIKey
PUJFXPWIBOJQHB-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of 1-((2-(7-fluoro-3-methylquinoxalin-2-yl)-5-((3R)-3-fluoropyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)-2-methylpropan-2-ol
CAS: 1332727-40-8
CID: 53374175
Formula: C23H25F2N7O
MW: 453.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass453.20886477
Monoisotopic Mass453.20886477
Topological Polar Surface Area91.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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