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KCC2 Modulator-2

CAT: 0931-T201666-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201666-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2704531-37-1
Target
TLR, Potassium Channel
Related Pathways
Immunology/Inflammation, Membrane transporter/Ion channel
Bioactivity
KCC2 Modulator-2 (example 53) is a regulator of KCC2 with an EC50 of 0.215 μM. It is used in the research of neurological diseases.
Smiles
O=C1C=2N=C(N=C(NC3=CC=C(C=C3)C=4C=CC(OCCCCCCC)=CC4)C2CN1C(C)C)N5CCOC(C5)C6CC6
Molecular Formula
C35H45N5O3
Molecular Weight
583.76
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(2-cyclopropylmorpholin-4-yl)-4-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CAS Number2704531-37-1
PubChem CID162383782
IUPAC Name2-(2-cyclopropylmorpholin-4-yl)-4-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
Molecular FormulaC35H45N5O3
Molecular Weight583.8
XLogP7.6
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity870
SMILES
CCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC(=NC4=C3CN(C4=O)C(C)C)N5CCOC(C5)C6CC6
InChI
InChI=1S/C35H45N5O3/c1-4-5-6-7-8-20-42-29-17-13-26(14-18-29)25-11-15-28(16-12-25)36-33-30-22-40(24(2)3)34(41)32(30)37-35(38-33)39-19-21-43-31(23-39)27-9-10-27/h11-18,24,27,31H,4-10,19-23H2,1-3H3,(H,36,37,38)
InChIKey
WVQCUNBLCZHJAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-cyclopropylmorpholin-4-yl)-4-[4-(4-heptoxyphenyl)anilino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CAS: 2704531-37-1
CID: 162383782
Formula: C35H45N5O3
MW: 583.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.8
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass583.35224031
Monoisotopic Mass583.35224031
Topological Polar Surface Area79.8 Ų
Heavy Atom Count43
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-160082KCC2 Modulator-2
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