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MLN0905

CAT: 0127-BUP07982-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07982-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1228960-69-7
Synonyms
PLK1 Inhibitor
Purity
=95%
Smiles
CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(ccc4-c3n2)C(F)(F)F)c1

Chemical Information

Mln0905
CAS Number1228960-69-7
PubChem CID46235922
IUPAC Name2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
Molecular FormulaC24H25F3N6S
Molecular Weight486.6
XLogP4.1
Topological Polar Surface Area98.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity692
SMILES
CC1=C(C=C(C=N1)CCCN(C)C)NC2=NC=C3CC(=S)NC4=C(C3=N2)C=CC(=C4)C(F)(F)F
InChI
InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKey
CODBZFJPKJDNDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mln0905
CAS: 1228960-69-7
CID: 46235922
Formula: C24H25F3N6S
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass486.18135048
Monoisotopic Mass486.18135048
Topological Polar Surface Area98.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity692
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

Alternative Products

CatalogName
A8680-5MLN0905
HY-15155RMLN0905 (Standard)

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