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WDR5-IN-5

CAT: 0607-BA4836-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4836-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2417012-26-9
Form
A solid
Molecular Formula
C29H29F3N6O
Molecular Weight
534.58
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Wdr5-IN-5
CAS Number2417012-26-9
PubChem CID153572662
IUPAC Name2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
Molecular FormulaC29H29F3N6O
Molecular Weight534.6
XLogP3.9
Topological Polar Surface Area68.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity870
SMILES
CCN1C=C(C(=N1)C(F)(F)F)C2=C3CCN(C(=O)C3=CC(=C2)CN4C=CN=C4)[C@@H](C5CC5)C6=NC=CC(=C6)C
InChI
InChI=1S/C29H29F3N6O/c1-3-37-16-24(27(35-37)29(30,31)32)22-13-19(15-36-11-9-33-17-36)14-23-21(22)7-10-38(28(23)39)26(20-4-5-20)25-12-18(2)6-8-34-25/h6,8-9,11-14,16-17,20,26H,3-5,7,10,15H2,1-2H3/t26-/m0/s1
InChIKey
FFUQRXFVTVBZMZ-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of Wdr5-IN-5
CAS: 2417012-26-9
CID: 153572662
Formula: C29H29F3N6O
MW: 534.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.6
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass534.23549406
Monoisotopic Mass534.23549406
Topological Polar Surface Area68.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity870
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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