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MPI-0479605 5mg

CAT: 0628-A14290-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A14290-5Size:5 mg
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CAS Number
1246529-32-7

Chemical Information

Mpi-0479605

an antineoplastic agent that inhibits mitotic kinase Mps1; structure in first source

CAS Number1246529-32-7
PubChem CID46909588
IUPAC Name6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
Molecular FormulaC22H29N7O
Molecular Weight407.5
XLogP4.2
Topological Polar Surface Area91
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity540
SMILES
CC1=C(C=CC(=C1)N2CCOCC2)NC3=NC4=C(C(=N3)NC5CCCCC5)NC=N4
InChI
InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
InChIKey
OVJBNYKNHXJGSA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mpi-0479605
CAS: 1246529-32-7
CID: 46909588
Formula: C22H29N7O
MW: 407.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass407.24335857
Monoisotopic Mass407.24335857
Topological Polar Surface Area91 Ų
Heavy Atom Count30
Formal Charge0
Complexity540
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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