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Mps1-IN-1 5mg

CAT: 0628-A11218-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A11218-5Size:5 mg
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CAS Number
1125593-20-5

Chemical Information

Mps1-IN-1

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-4-piperidinol is a member of piperidines.

CAS Number1125593-20-5
PubChem CID25195352
IUPAC Name1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol
Molecular FormulaC28H33N5O4S
Molecular Weight535.7
XLogP5.3
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity862
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
InChI
InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
InChIKey
NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mps1-IN-1
CAS: 1125593-20-5
CID: 25195352
Formula: C28H33N5O4S
MW: 535.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.7
XLogP35.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass535.22532572
Monoisotopic Mass535.22532572
Topological Polar Surface Area128 Ų
Heavy Atom Count38
Formal Charge0
Complexity862
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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