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Mps1-IN-3 50mg

CAT: 0628-A21596-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21596-50Size:50 mg
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CAS Number
1609584-72-6

Chemical Information

Mps1-IN-3
CAS Number1609584-72-6
PubChem CID91885443
IUPAC Name1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol
Molecular FormulaC26H31N7O4S
Molecular Weight537.6
XLogP4.4
Topological Polar Surface Area154
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity866
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC3=C2NC=N3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
InChI
InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKey
OFRMASLPWOMYHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mps1-IN-3
CAS: 1609584-72-6
CID: 91885443
Formula: C26H31N7O4S
MW: 537.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.6
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass537.21582367
Monoisotopic Mass537.21582367
Topological Polar Surface Area154 Ų
Heavy Atom Count38
Formal Charge0
Complexity866
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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