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PI4K-IN-1

CAT: 0607-BA8752-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8752-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1800017-49-5
Form
A solid
Molecular Formula
C24H27N3O3S
Molecular Weight
437.55
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

PI4K-IN-1
CAS Number1800017-49-5
PubChem CID122184544
IUPAC Name4-[[[6-[1-(cyclopropylmethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
Molecular FormulaC24H27N3O3S
Molecular Weight437.6
XLogP4.1
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity757
SMILES
C1CC(CCC1CNC2=NC3=C(S2)C=C(C=C3)C4=CC(=O)N(C=C4)CC5CC5)C(=O)O
InChI
InChI=1S/C24H27N3O3S/c28-22-12-19(9-10-27(22)14-16-1-2-16)18-7-8-20-21(11-18)31-24(26-20)25-13-15-3-5-17(6-4-15)23(29)30/h7-12,15-17H,1-6,13-14H2,(H,25,26)(H,29,30)
InChIKey
LCUPEZBPGVQFLN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI4K-IN-1
CAS: 1800017-49-5
CID: 122184544
Formula: C24H27N3O3S
MW: 437.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.6
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass437.17731291
Monoisotopic Mass437.17731291
Topological Polar Surface Area111 Ų
Heavy Atom Count31
Formal Charge0
Complexity757
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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